Scientific Papers


2021

 

G. F. L. Pereira,  E. E. Fileti and L. J. A. Siqueira. Comparing graphite and graphene oxide supercapacitors with a constant potential model, The Journal of  Physical Chemistry C125, 2318–2326 (2021).

R. C. Bezerra, J. P. A. Mendonça, P. C. D. Mendes, R. R. Passos and J. L. F. Da Silva. Role of the OH-group in the adsorption properties of methanol, ethanol, and ethylene glycol on 15-atom 3d, 4d, and5dtransition-metal clusters, Physical Chemistry Chemical Physicsxx, xxxx-xxxx (2021).

R. Besse, J. F. R. V. Silveira, Z. Jiang, D. West, S. Zhang and J. L. F. Da Silva. Beyond the anderson rule: importance of interfacial dipole and hybridization invan der waals heterostructures, 2D Materials 8, 041002 (2021).

L. C. Azevedo, G. A. Pinheiro, M. G. Quiles, J. L. F. Da Silva and R. C. Prati. Systematic  investigation  of  error  distribution  in  machine  learning  algorithms applied  to  the  quantum-chemistry  QM9  dataset  using  the  bias  and  variance decomposition, Journal of Chemical Information and Modeling (2021).

A. C. Dias,  M. P. Lima and J. L. F. Da Silva. Role of structural phases andoctahedra distortions in the optoelectronic and excitonic properties of CsGeX3(X=Cl,Br,I) perovskites, The Journal of Physical Chemistry C xxx, xxxx-xxxx (2021).

H. A. B. Fonseca, L. G. Verga, J. L. F. Da Silva. Ab initio study of CO2 activation on pristine and Fe-decorated WS2 nanoflakes, The Journal of Physical Chemistry A xxx, xxxx-xxxx (2021).

F. C. Fonseca, F. Tabuti, T. Moraes, R. Abe, R. M. Guimarães, Y. Miura and Y. Fukuyama. Exploring the stability of direct ethanol solid oxide fuel cells at intermediate temperature, ECS Transactions 103 169-178 (2021).

V. B. Vilela, V. V. Thyssen, L. N. Rodrigues and F. C. Fonseca. Enhancing the catalytic activity of lanthanum-ceria fluorite for methane conversion in SOFC, ECS Transactions 103, 1917-1925 (2021).

L. N. Rodrigues, M. Machado, L. P. R. Moraes, V. V. Thyssen and F. C. Fonseca. Development of anode-supported solid oxide fuel cell by co-tape casting and co-sintering, ECS Transactions 103, 2245-2251 (2021).

A. N. de Miranda, W. G. Nunes, L. J. Maschio, L. G. F. Pereira, S. Okamoto, R. Vieira and G. Doubek. Conversion of Co-Mn-Al hydrotalcites in highly active spinel-type catalysts for peroxide decomposition, Catalysis Today 379, (2021).

M. T. Galante, P. S. Fernandez, R. Nagao and C. Longo. Working for a sustainable process for converting CO2 to chemical products, Revista Comciencia New Energiers Issue Jan-Feb (2021).

R. Nagao, R. C. Mori. From chaos to order: chemical oscillations, patterns and self-organization, Química Nova na Escola (online) (2021).

G. H. Oliveira, F. S. Ferreira, G. F. Ferbonink, M. P. Belançon, F. A. Sigoli and R. A. Nome. Femtosecond laser induced luminescence in hierarchically structured NdIII, YbIII, ErIII co-doped upconversion nanoparticles: Light-matter interaction mechanisms from experiments and simulations, Journal of Luminescence, 234, 117953 (2021).

R. A. Nome, P. Cossio and Y. Z. Editorial: Integrating timescales from molecules up, Frontiers in Chemistry, 9, (2021).

J. Moreira, C. D. Freschi, E. C. Pereira, G. P. G. Freschi. N-compounds speciation analysis in environmental samples using ultrasound-assisted solid-liquid extraction and non-chromatographic techniques, Environmental Monitoring and Assessment 193, 297 (2021).

K. Nakajima, F. L. Souza, A. L. M. A. Thron, R. H. R. Castro. Improving thermodynamic stability of nano-LiMn2O4 for Li-Ion battery cathode, Chemistry of Materials 33, 3915-3925 (2021).

R. Gonçalves, R. S. Paiva, A. M. R. Ramirez, J. A. Mwanda, E. C. Pereira, A. Cuesta. Mapping the electronic structure of polypyrrole with image based electrochemical scanning tunneling spectroscopy, Electrochemical Science Advances, XXXXX (2021).

G. Wosiak, M. C. Silva, J. Silva, E. B. C. Carneiro-Neto, M. C. Lopes, E. C. Pereira. Evaluation of interfacial pH change during water splitting at pulsed regime using finite element method, International Journal of Hydrogen Energy 46, 17644 -17652 (2021).

S. Lima, R. D. C. Rocha, E. C. Pereira, M. de S. Sikora. Photodegradation of ciprofloxacin over TiO2 grown by PEO: Ecotoxicity response in lactuca sativa L. and Lemna minor International, Journal of Environmental Science and Technology XX XXXX (2021).

R. Gonçalves, R. S. Paiva & E. C. Pereira. Calculation of real growth current using variable electroactive area obtained during polypyrrole synthesis, Journal of Solid State Electrochemistry 25, 1567-1577 (2021).

S. A. Carminati, I. R. Gutierrez, A. de Morais, B. L. da Silva, M. A. Melo, F. L. Souza and A. F. Nogueira. Challenges and prospects about the graphene role in the design of photoelectrodes for sunlight-driven water splitting, RSC Advances 11, 14374-14398 (2021).

A. F. B. Bittencourt, P. C. D. Mendes, G. P. Valença, and J. L. F. Da Silva. Acid-baseproperties of hydroxyapatite (0001) by the adsorption of probe molecules:  na ab initio investigation, Physical Review Materials (2021).

A. R. Q. Panesi, R. P. Silva, E. F. Cunha, I. Korkischko and E. I. Santiago. Three-dimensional CFD modeling of H2/O2 HT-PEMFC based on H3PO4-doped PBI membranes, IONICS 27, 3461–3475 (2021).

R. Januario, P. F. Silvaino, A. P. Machado, J. M. Vaz, E. V. Spinacé. Methane Conversion Under Mild Conditions Using Semiconductors and Metal-Semiconductors as Heterogeneous Photocatalysts: State of the Art and Challenges, Frontiers in Chemistry, 9, 685073 (2021).

J. H. Q. Palhares, Y. Beilliard, F. Alibart, E. Bonturim, D. Z. de Florio, F. C. Fonseca, D. Drouin and A. S. Ferlauto. Oxygen vacancy engineering of TaOx based resistive memories by Zr doping for improved variability and synaptic behavior, Nanotechnology,32, 405202 (2021).

J. L. Bott-Neto, T. S. Martins, L. A. Buscaglia, P. V. B. Santiago, P. S. Fernandez, S. A. S. Machado, O. N. Oliveira Jr. A portable system for photoelectrochemical detection of lactate on TiO2 nanoparticles and [Ni(salen)] polymeric film, Sensors and Actuators: B. Chemical 345, 130390 (2021).

P. E. Marchezi, F. L. D. Araújo, R. Szostak, J. C. Germino, E. M. Terézio, A. Marletta and A. F. Nogueira. Reduced graphene oxide on perovskite solar cells: the influence on film formation, photophysics, performance, and stability, Journal of Materials Chemistry C, Accept for Publication  (2021).

R. L. Germscheidt, D. E. B. Moreira, R. G. Yoshimura, N. P. Gasbarro, E.Datti, P. L. dos Santos, J. A. BonacinHydrogen environmental benefits depend on the way of production: An overview of the main processes production and challenges by 2050, Advanced Energy and Sustainability Research 2100093, 1- 20 (2021).

M. T. Galante, A. Živković, J. C. Alvim, C. C. C. Kleiner, M. Sangali, S. F. R. Taylor, A. J. Greer, C. Hardacre, K. Rajeshwar, R. Caram, R. Bertazzoli, R. T. Macaluso, N. H. de Leeuw and C. Longo. Arc synthesis, crystal structure, and photoelectrochemistry of copper(I) tungstate, ACS Applied Materials & Interfaces (2021).

F. O. Morais, K. F. Andriani, and J. L. F. Da Silva, Investigation of the stabilitymechanisms of 8-atom binary metal clusters using DFT calculations and k-meansclustering algorithm, Journal of Chemical Information and Modeling (2021).

Gustavo M. Fortes, Andre L. da Silva, Lorena B. Caliman, Fabio C. Fonseca, Douglas Gouvêa, Interfacial segregation in Cl-doped nano-ZnO polycrystalline semiconductors and its effect on electrical properties, Ceramics International (2021).

L. F. Cremasco, C. G. Anchieta, T. C. M. Nepel, A. N. Miranda, B. P. Sousa, C. B. Rodella, R. M. Filho and G. Doubek. Operando Synchroton XRD of bromide mediated Li-O2 battery. ACS Applied Materials & Interfaces 13, 13123–13131 (2021).

J. F. L. Silva, G. E. Ignácio, T. C. M. Nepel, G. Doubek and R. M. Filho. Dry solvents for batteries: Equilibrium study of water adsorption from dimethyl sulfoxide using 3A Zeolite, Chemical Engineering Transactions 86, 1093-1098 (2021).

J. F. L. Silva, G. Doubek and R. M. Filho. Impact of the catalytic activity of carbon nanotubes in the perfomance of Li-O2 batteries, Chemical Engineering Transactions 86, 499-504 (2021).

D. M. Soares, Z. Ren, S. B. Mujib, S. Mukherjee, C. G. M. Real, M. Anstine, H. Zanin and G. Singh. Additive manufacturing of electrochemical enegy storage systems electrodes, Advanced Energy & Sustainability Research 2, 2000111. (2021).

M. V. de L. Tinoco, M. B. Costa, L. H. Mascaro. Photoelectrodeposition of Pt nanoparticles on Sb2Se3 photocathodes for enhanced water splitting, Electrochimica Acta 382, 138290 (2021)

S. F. Blaskievicz, L. L. Soares, L. H. Mascaro. Um spin coater artesanal baseado em lixo eletrônico: Uma alternativa versátil e de baixo custo, Nota Técnica – Química Nova XY, 1-4 (2021). 

J. A. Dias, M. A. S. Andrade Jr, L. H. Mascaro. Chapter 13 – Chalcogenide compounds for solar cells, Solid State Synthetic Methods, 245-270 (2021).

J. F. de Brito, P. G. Corradini, M. V. B. Zanoni, F. Marken, L. H. Mascaro. The influence of metallic Bi in BiVO4 semiconductor for artificial photosynthesis, Journal of Alloys and Compounds 851, 156912 (2021). 

J. F. Brito and L. H. Mascaro. Enhancement of photocurrent response for self-ordered Nb2O5 nanotubes synthesized at room temperature, Journal of Materials Science 56, 2088-2102 (2021). 

R. Gonçalves, R. S. Paiva, T. M. Lima, M. W. Paixão, E. C. Pereira. Carbon nitride/polypyrrole composite supercapacitor: Boosting performance and stability, Electrochimica Acta 368, 137570 (2021). 

N. Perini, C. Hessel, J. L. Bott-Neto, C. T. G. V. M. T. Pires, P. S. Fernandez & E. Sitta. Photoelectrochemical oxidation of glycerol on hematite: Thermal effects, in situ FTIR and long-term HPLC product analysis, Journal of Solid State Electrochemistry 25, 1101-1110 (2021).

C. G. Renda, L. A. Goulart, C. H. M. Fernandes, L. H. Mascaro, J. M. De Aquino, R. Bertholdo. Novel onion-like carbon structures modified with iron oxide as photocatalysts for the degradation of persistent pollutants, Journal of Environmental Chemical Engineering 9, 104934 (2021). 

S. F. Blaskievicz, L. H. Mascaro, Y. Zhao, F. Marken. Semiconductor photoelectroanalysis and photobioelectroanalysis: A perspective, TrAC Trends in Analytical Chemistry 135, 116154 (2021). 

R. A. Vicente, I. T. Neckel, S. K. R. S. Sankaranarayanan, J. Solla-Gullon, and P. S. Fernández. Bragg coherent diffraction imaging for in situ studies in electrocatalysis, ACS Nano 4, 6129-6146 (2021). 

M. Assis, L. G. P. Simoes, G. C. Tremiliosi, D. Coelho, D. T. Minozzi, R. I. Santos, D. C. B. Vilela, J. R. do Santos, L. K. Ribeiro, I. L. V. Rosa, L. H. Mascaro, J. Andrés and E. Longo. SiO2-Ag composite as a highly virucidal material: A roadmap that rapidly eliminates SARS-CoV-2, Nano Materials 11, 1-19 (2021). 

E. Parma, L. Menezes, S. A. Baldin e R. Nagao. Desenvolvimento de software e interface para o controle por retroalimentação atrasada em sistemas eletroquímicos, Química Nova XY, 1-5 (2021).

B. P. S. Santos, A. B. Lima, F. L. de Araújo, I. C. Mota, A. de C. Ribeiro, A. F. Nogueira, J. G. de M. Furtado, F. da C. Garcia Filho, M. de F. V. Marques, S. N. Monteiro. Synthesis of novel low bandgap random and block terpolymers with improved performance in organic solar cells, Journal of Materials Research and Technology 10, 51-65 (2021).

Y. He, I. Abdellaoui, M. Abdel-Shakour, T. H. Chowdhury, M. A. Kamarudin, A. F. Nogueira, Q. Shen, S. Hayase, A. Islam and T. Sakurai. Study of open circuit voltage loss mechanism in perovskite solar cells, Japanese Journal of Applied Physics 60, SBBF13 (2021).

A. Morais, D. R. Bernardo, J. C. Germino, A. F. Nogueira, J. N. Freitas. Photo and electroluminescence of a phenylene vinylene conjugated polymer containing bipirydine units and chelated europium complex, Journal of Luminescence 230, 117764 (2021).

J. Kirschner, A. H. A. Gomes, R. R. T. Marinho, O. Björneholm, H. Ågren, V. Carravetta, N. Ottosson, A. N. de Brito and H. J. Bakkera. The molecular structure of the surface of water-ethanol mixtures, Physical Chemistry Chemical Physics 23, 11568-11578 (2021).

A. S. Marques, R. M. Faria, J. N. Freitas and A. F. Nogueira. Low-temperature blade-coated perovskite solar cells, Industrial & Engineering Chemistry Research 19, 7145-7154 (2021).

A. L. M. Freitas, A. Tofanello, F. L. Souza and Y. Li. Insights on thickness-dependent charge transfer efficiency modulated by ultrasonic treatment in hematite photoanodes, The Journal of Physical Chemistry C 125, 9981−9989 (2021).

R. Vicentini, W. G. Nunes, L. H. da Costa, L. M. Da Silva, B. Freitas, A. M. Pascon, O. V. Boas and H. Zanin. Multi-walled carbon nanotubes and activated carbon composite material as electrodes for electrochemical capacitors, Journal of Energy Storage 33, 100738 (2021).

R. Vicentini, L. M. da Silva, D. V. Franco, W. G. Nunes, J. Fiates, G. Doubek, L. F. M. Franco, R. G. Freitas, C.  Fantini and H. Zanin. Raman  probing carbon & aqueous electrolytes interfaces and molecular dynamics simulations towards understanding electrochemical properties under polarization conditions in supercapacitors, Journal of Energy Chemistry 60,  279-292  (2021).

B. M. Pires, W. G. Nunes, B. G. Freitas, F. E. Oliveira, V. Katic, C. B. Rodella, L. M. Da Silva and H. Zanin. Characterization of porous cobalt hexacyanoferrate and activated carbon electrodes under dynamic polarization conditions in a sodium-ion pseudocapacitor, Journal of Energy Chemistry 54, 53-62   (2021).

D. A. C. Da Silva, A. J. P. Neto, A. M. Pascon, E. E. Fileti, L. R. C. Fonseca and H. Zanin. Combined density functional theory and molecular dynamics simulations to investigate the effects of quantum and double-layer capacitances in functionalized graphene as the electrode material of aqueous-based supercapacitors, The Journal of Physical Chemistry C 125, 5518-5524 (2021). 

W. G. Nunes, A. N. Miranda, B. Freitas, R. Vicentini, A. Oliveira, R. G. Freitas, L. Morais, G. Doubek and H. Zanin. Charge-storage mechanism of highly defective NiO nanostructures onto carbon nanofibers in electrochemical supercapacitor, Nanoscale, D1NR00065A (2021).

M. M. Amaral, A. C. Peterlevitz, C. A. R. Júnior, L. M. Da Silva and H. Zanin. Robust, freestanding, and bendable multi-walled carbon nanotube buckypapers as electrode materials for quasi-solid-state potassium-ion supercapacitors, Diamond and Related Materials 115, 108354 (2021).

B. Freitas, W. G. Nunes, D. M. Soares, F. C. Rufino, C. M. Moreira, L. M. Da Silva and H. Zanin. Robust, flexible, freestanding and high surface area activated carbon and multi-walled carbon nanotubes composite material with outstanding electrode properties for aqueous-based supercapacitors, Materials Advances, D0MA00783H  (2021).

R. M. Antoniassi, J. Quiroz, E. C. M. Barbosa, L. S. Parreira, R. A. Isidoro, E. V. Spinacé, J. C. M. Silva and P. H. C. Camargo. Improving the electrocatalytic activities and CO tolerance of Pt NPs by incorporating TiO2 nanocubes onto carbon supports, ChemCatChem 13, 1–10 (2021).

J. Nandenha, C. E. D. Ramos, S. G. da Silva, R. F. B de Souza, E. H. Fontes, C. A. Ottoni and A. O. Neto. Borohydride reduction method for PdIn/C electrocatalusts synthesis towards glycerol electrooxidation under alkaline condition, Electroanalysis 33, 1-7 (2021).

R. M. Antoniassi, A. P. Machado, A. R. N. Paiva, C. M. S. Queiroz, J. M. Vaz, E. V. Spinacé, J. Cesar M. Silva, E. Carmine, P. H. C. Camargo and R. M. Torresi. One-Step synthesis of PtFe/CeO2 catalyst for the CO-Preferential oxidation reaction at low temperatures, International Journal of Hydrogen Energy 46, 17751-17762 (2021).

A. A. A. da Silva, M. C. Steil, F. N. Tabuti, R. C. Rabelo-Neto, F. B. Noronha, L. V. Mattos and F. C. Fonseca. The role of the ceria dopant on Ni/doped-ceria anodic layer cermets for direct ethanol solid oxide fuel cell, International Journal of Hydrogen Energy, 46, 4309-4328 (2021).

R. M. de Souza, T. C. Lourenço, L. J. A. Siqueira, M. Karttunen, J. L. F. Da Silva, and L. G. Dias. Development of coarse-grained force field to investigate sodium-ion transport mechanisms in cyanoborate-based ionic liquid, Journal of Molecular Liquids 338, 116648 (2021).

L. P. M. Freitas, A. A. E. Santo, T. C. Lourenco, J. L. F. Da Silva and G. T. Feliciano. Steric and electrostatic effects on the diffusion of CH4/CH3OH in copper-exchanged zeolites: insights from enhanced sampling molecular dynamics and free energy calculations, Langmuir 37, 26, 8014–8023 (2021).

K. E. A. Batista, M. D. Soares, M. G. Quiles, M. J. Piotrowski and J. L. F. Da Silva. Energy decomposition to access the stability changes induced by CO adsorption on transition-metal 13-atom clusters, Journal of Chemical Information and Modeling 5, 2294-2301 (2021).

T. C. Lourenço, L. G. Dias and J. L. F. Da Silva. Theoretical investigation of the Na+ transport mechanism and electrolyte performance in ionic liquids sodium-ion electrolytes, ACS Applied Energy Materials 4, 4444-4458 (2021).

A. C. Dias, H. Bragança, J. P. A. de Mendonça and J. L. F. Da Silva. Excitonic effects on two-dimensional transition-metal dichalcogenide monolayers: the impact on the solar cell efficiency, ACS Applied Energy Materials 4, 3265-3278 (2021).

B. Mounssef Jr., S. F. A. Morais, A. P. L. Batista, L. W. de Lima and A. A. C. Braga. DFT study of H2 adsorption at Cu−SSZ−13 zeolite: a cluster approach, Physical Chemistry Chemical Physics 23, 9980-9990 (2021).

P. Felício-Sousa, K. F. Andriani and J. L. F. Da Silva. Ab initio investigation of the role of the d-states occupation on the adsorption properties of H2, CO, CH4 and CH3OH on the Fe13, Co13, Ni13 and Cu13 clusters, Physical Chemistry Chemical Physics 23, 8739-8751 (2021).

J. F. R. V. Silveira, R. Besse and J. L. F. Da Silva. Stacking order effects on the electronic and optical properties of graphene/transition metal dichalcogenide Van der Waals heterostructures, ACS Applied Electronic Materials 3, 1671-1680 (2021).

J. Mucelini, M. G. Quiles, R. C. Prati and J. L. F. Da Silva. A correlation-based framework for insights extraction from quantum chemistry databases: the nanoclusters examples, Journal of Chemical Information and Modeling 61, 1125-1135 (2021).

L. G. Verga, P. C. D. Mendes, V. K. Ocampo-Restrepo and J. L. F. Da Silva. The role of site coordination on the CO2 electro-reduction pathway on stepped and defected copper surfaces, Catalysis Science and Technology 11, 2270-2781 (2021).

M. S. Ozório, S. Malladi, R. Besse and J. L. F. Da Silva. The role of A-cations in the polymorphic stability and optoelectronic properties of ASnI3 perovskites, Physical Chemistry Chemical Physics 23, 2286-2297 (2021).

P. C. D. Mendes, L. G. Verga and J. L. F. Da Silva. Ab initio screening of Pt-based transition-metal nanoalloys using descriptors derived from the adsorption and activation of CO2, Physical Chemistry Chemical Physics 23, 6029-6041 (2021).

A. B. Almeida, S. V. Buldyrev, A. M. Alencar and N. Giovambattista. How small is too small for the capillarity theory?, Journal of Physics Chemistry 125, 5335-5348 (2021).

M. P. Lima, R. Besse and J. L. F. Da Silva. Ab initio investigation of topological phase transitions induced by pressure in trilayer van der Waals structures: the example of h-BN/SnTe/h-BN, Journal of Physics: Condensed Matter 33, 025003 (2021).

N. A. M. S. Caturello, R. Besse, J. F. R. V. Silveira, M. P. Lima and J. L. F. Da Silva. First-principles insights into the role of edges in the binding mechanisms of Au4 clusters on MoSe2 nanofiakes, Physica E: Low-dimensional Systems and Nanostructures 126, 114472 (2021).

 

2020

 

C. da S. Rodrigues, C. G. P. dos Santos, R. C. C. de Miranda, E. Parma, H. Varela and R. Nagao. A numerical investigation of the effect of external resistance and applied potential on the distribution of periodicity and chaos in the anodic dissolution of nickel, Physical Chemistry Chemical Physics 22, 21823–21834, (2020).

R. C. Mori, R. Nagao. Da ordem ao caos: uma reorientação das ciências e da química. Química Nova na escola (impresso) 42, 337-343 (2020).

P. Gerola, E. H. Wanderlind, M. Idrees, P. Sangaletti, L. Zaramello, R. A. Nome, G. T. M. Silva, F. H. Quina, M. Tachiya, F. Nome and H. D. Fiedler. Anion binding to surfactant aggregates: AuCl4 in cationic, anionic and zwitterionic micelles, Journal of Molecular Liquids 314, 113607(2020).

O. Granas, A. Mocellin, E. S. Cardoso, F. Burmeister, C. Caleman, O. Björneholm and A. N. De Brito. Femtosecond fragmentation of CS2 after sulfur 1s ionization: interplay between Auger cascade decay, charge delocalization, and nuclear motion, Journal of Physics B: Atomic, Molecular and Optical Physics 53, 244007 (2020).

Calderón-Cárdenas, E. A. Paredes-Salazar, C. A. Mujica-Martinez, R. Nagao and H. Varela. Thorough analysis of the effect of temperature on the electro-oxidation of formic acid, The Journal of Physical Chemistry C, 124, 24259–24270 (2020).

Tofanello, S. Shen, F. L. Souza, L. Vayssieres. Strategies to improve the photoelctrochemical performance of hematite nanorod-based photoanodes, APL Materials 8, 040905 (2020).

J. M. Fonseca, L. Spessato, A. L. Cazetta, K. C. Bedin, S. A. R. Melo, F. L. Souza, V. C. Almeida. Optimization of sulfonation process for the development of carbon-based catalyst from crambe meal via response surface methodology, Energy Conversion and Management 217, 112975 (2020).

B. Silva, C. D. F. da Silva, F. W. S. Lucas, F. L. Souza, F. H. B. Lima. All-electrochemically synthesized tin and nickel oxide-modified hematite as photo-electrocatalyst anodes for solar-driven water splitting, Journal of Catalysis 391, 273-281 (2020).

J. O. D. Malafatti, A. J. Moreira, C. R. Sciena, T. E. M. Silva, G. P. G. Freschi, E. C. Pereira, E. C. Paris. Prozac® removal promoted by HAP:Nb2O5 nanoparticles system: by-products, mechanism, and cytotoxicity assessment, Journal of Environmental Chemical Engineering 9, 104820 (2020).

F. F. Salomón, N. C. Vega, T. Parella, F. E. M Vieyra, C. D. Borsarelli, C. Longo, M. Cattaneo, N. E. Katz. Novel heteroleptic ruthenium(II) complexes with 2,2’ – bipyridines containing a series of electron-donor and electron-acceptor substituents in 4,4’ -positions: Syntheses, characterization and application as sensitizers for ZnO nanowire-based solar cells, ACS Omega 5, 8097-8107 (2020).

P. O. Anate, M. E. G. Posse, M. M. Vergara, F. Fagalde, J. H. M. Ortiz, F. E. M. Vieyra, C. D. Borsarelli, C. Longo, N. E. Katz. Spectroscopic, electrochemical and photophysical properties of the novel complex tetracyano-1,10-phenanthroline-5,6-dione-ruthenate(II) and its application as a sensitizer in solar cells, Inorganica Chimica Acta 512, 119903  (2020).

M. V. Khenkin, E. A. Katz, A. Abate, G. Bardizza, J. J. Berry, C. Brabec, F. Brunetti, V. Bulović, Q. Burlingame, A. Di Carlo, R. Cheacharoen, Y. B. Cheng, A. Colsmann, S. Cros, K. Domanski, M. Dusza, C. J. Fell, S. R. Forrest, Y. Galagan, D. Di Girolamo, M. Gratzel, A. Hagfeldt, E. von Hauff, H. Hoppe, J. Kettle, H. Kobler, M. S. Leite, S. (Frank) Liu, Y. L. Loo, J. M. Luther, C. Q. Ma, M. Madsen, M. Manceau, M. Matheron, M. McGehee, R. Meitzner, M. K. Nazeeruddin, A. F. Nogueira, Ç. Odabasi, A. Osherov, N. G. Park, M. O. Reese, F. De Rossi, M.Saliba, U. S. Schubert, H. J. Snaith, S. D. Stranks, E. Tress, P. A. Troshin, V. Turkovic, S. Veenstra, I. Visoly-Fisher, A. Walsh, T. Watson, H. Xie, R. Yildirim, S. M. Zakeeruddin, K. Zhu, M. Lira-Cantu. Consensus statement for stability assessment and reporting for perovskite photovoltaics based on ISOS procedures, Nature Energy 5, 35-49 (2020).

D. N. F. Muche, S. A. Carminati, A. F. Nogueira, F. L. Souza. Engineering interfacial modification on nanocrystalline hematite photoanodes: A close look into the efficiency parameters, Solar Energy Materials and Solar Cells 208, 110377 (2020).

T. T. A. Lucas, M. A. Melo Jr, A. L. M. Freitas, F. L. Souza, R. V. Gonçalves. Enhancing the solar water splitting activity of TiO2 nanotube-array photoanode by surface coating with La-doped SrTiO3, Solar Energy Materials and Solar Cells 208, 110428 (2020).

M. R. Pinto, G. F. Costa, E. G. Machado, R. Nagao. Self-organization in electrochemical synthesis as a methodology towards New materials, ChemElectroChem 7, 2979-3005 (2020).

J. C. Germino, R. Szostak, S. G. Motti, R. F. Moral, P. E. Marchezi, H. S. Seleghini, L. G. Bonato, F. L. de Araujo, T. D. Z. Atvars, L. M. Herz, D. Fenning, A. Hagfeldt and A. F. Nogueira. Postpassivation of multication perovskite with rubidium butyrate, ACS Photonics 8, 2282–2291 (2020).

J. L. Bott-Neto, M. V. F. Rodrigues, M. C. Silva, E. B. Carneiro-Neto, G. Wosiak, J. C. Mauricio, E. C. Pereira, S. J. A. Figueroa, P. S. Fernández. Versatile spectroelectrochemical cell for in situ experiments, development, applications and electrochemical behavior, ChemElectroChem 7, 4306-4313 (2020).

C. C. Lima, M. V. F. Rodrigues, A. F. M. Neto, C. R. Zanata, C. T. G. V. M. T. Pires, L. S. Costa, J. Solla-Gullón and P. S. Fernández. Highly active Ag/C nanoparticles containing ultra-low quantities of sub-surface Pt for the electrooxidation of glycerol in alkaline media, Applied Catalysis B: Environmental 279, 119369 (2020).

R. R. Guimaraes, J. M. Gonçalves, O. Björneholm, C. M. Araujo, A. N. de Brito and K. Araki. Single-atom electrocatalysts for water splitting, Methods for Electrocatalysis, 67-111 (2020).

G. Soffiati, J. L. Bott-Neto, V. Y. Yukuhiro, C. T. C. T. G. V. M. T. Pires, C. C. Lima, C. R. Zanata, Y. Y. Birdja, M. T. M. Koper, M. A. San-Miguel, P. S. Fernández. Electrooxidation of C4 polyols on platinum single-crystals: A computational and electrochemical study, The Journal of Physical Chemistry C 27, 14745-14751 (2020).

M. R. Pinto, G. B. Pereira, A. C. Queiroz and R. Nagao. Influence of the ligands in Cu(II) complexes on the oscillatory electrodeposition of Cu/Cu2O, The Journal of Physical Chemistry C 23, 12559–12568 (2020).

R. A. Vicente, G. H. Oliveira, P. S. Fernández, R. A. Nome. Low-frequency stimulated Raman spectroscopy measurements at electrochemical interfaces, Proceedings SPIE Optical Engineering + Applications 11497, online (2020).

M. A. Melo Jr, H. A. Centurion, T. T. A. Lucas, D. N. F. Muche, F. L. Souza and R. V. Goncalves. Pseudobrookite Fe2TiO5 nanoparticles loaded with earth-abundant – nanosized NiO and Co3O4 cocatalysts for photocatalytic O2 evolution via solar water splitting, ACS Applied Nano Materials 9, 9303-9317 (2020).

M. B. Costa, F. W. S. Lucas and L. H. Mascaro. Improvement of electrodeposited Sb2Se3 thin film photoelectroactivity by cobalt grain boundary modification, Journal of Materials Chemistry A 8, 13742-13753 (2020).

S. A. Carminati, B. L. Silva, J. L. Bott-Neto, M. A. Melo, M. T. Galante, P. F. Fernández, C. Longo, J. A. Bonacin and A. F. Nogueira. Hematite nanorods photoanodes decorated by cobalt hexacyanoferrate: The role of mixed oxidized states on the enhancement of photoelectrochemical performance, ACS Applied Energy Materials 10, 10097-10107 (2020).

M. B. C. de Souza, V. Y. Yukuhiro, R. A. Vicente, C. T. G. V. M. T. Pires, J. L. Bott-Neto and P. S. Fernández. Pb- and Bi-modified Pt electrodes toward glycerol electrooxidation in alcaline media. Activity, selectivity, and the importante of Pt atoms arrangement, ACS Catalysis 3, 2131-2137 (2020).

K. C. Bedin, A. L. M. Freitas, A. Tofanello, I. Rodríguez-Gutiérrez, F. L. Souza. Revealing the synergy of Sn insertion in hematite for next-generation solar water splitting nanoceramics, International Journal of Ceramic Engineering & Science 2, 204-227 (2020).

M. B. Costa, F. W. S. Lucas, M. Medina and L. H. Mascaro. All-electrochemically grown Sb2Se3/a-MoSx photocathodes for hydrogen production: The effect of the MoSx layer on the surface recombination and photocorrosion of Sb2Se3 films, ACS Applied Energy Materials 3, 9799-9808 (2020).

R. E. Beal, N. Z. Hagström, J. Barrier, A. Gold-Parker, R. Prasanna, K. A. Bush, D. Passarello, L. T. Schelhas, K. Brüning, C. J. Tassone, H-G. Steinrück, M. D. McGehee, M. F. Toney, A. F. Nogueira. Structural origins of light-induced phase segregation in organic-inorganic halide perovskite photovoltaic material, Matter 2, 207-219 (2020).

G. Sivakumar, D. R. Bernardo, P. E. Marchezi, A. F. Nogueira. Synthesis and characterization of vinazene end capped dipyrrolo [2,3-b:2′, 3′-e]pyrazine-2,6 (1H,5H)-dione small molecules as non-fullerene acceptors for bulk heterojunction organic solar cells, Materials Chemistry and Physics 240, 122176 (2020).

G. Wosiak, D. Coelho, E. B. Carneiro-Neto, E. C. Pereira and M. C. Lopes. Numerical resolving of net faradaic current in fast-scan cyclic voltammetry considering induced charging currents, Analytical Chemistry 92, 15412-15419 (2020).

A. J. Moreira, J. O. D. Malafatti, T. R. Giraldi, E. C. Paris, E. C. Pereira, V. R. de Mendonça, V. R. Mastelaro, G. P. G. Freschi. Prozac® photodegradation mediated by Mn-doped TiO2 nanoparticles: Evaluation of by-products and mechanisms proposal, Journal of Environmental Chemical Engineering, 8, 104543 (2020).

K. N. da Silva, R. Nagao, E. Sitta. Oscillatory ethylene glycol electrooxidation reaction on Pt in alkaline media: The effect of surface orientation, Electrochimica Acta 360, 136986 (2020).

M. T. Galante, P. V. B. Santiago, V. Y. Yukuhiro, L. A. da Silva, N. A. dos Reis, C. T. G. V. M. T. Pires, N. G. Macedo, L. S. Costa, P. S. Fernández, C. Longo. Aminopolysiloxane as Cu2O photocathode overlayer: photocorrosion inhibitor and low overpotential CO2‐to‐formate selectivity promoter, ChemCatChem 12, 859-863 (2020).

H. L. S. Santos, P. G. Corradini, M. Medina, L. H. Mascaro. Effect of copper addition on cobalt-molybdenum electrodeposited coatings for the hydrogen evolution reaction in alkaline médium, International Journal of Hydrogen Energy 45, 33586-33597 (2020).

O. Almora, D. Baran, G. C. Bazan, C. Berger, C. I. Cabrera, K. R. Catchpole, S. Erten-Ela, F. Guo, J. Hauch, A. W. Y. Ho-Baillie, T. J. Jacobsson, R. A. J. Janssen, T. Kirchartz, N. Kopidakis, Y. Li, M. A. Loi, R. R. Lunt, X. Mathew, M. D. McGehee, J. Min, D. B. Mitzi, M. K. Nazeeruddin, J. Nelson, A. F. Nogueira, U. W. Paetzold, N-G. Park, B. P. Rand, U. Rau, H. J. Snaith, E. Unger, L. Vaillant-Roca, H-L. Yip and C. J. Brabec. Device performance of emerging photovoltaic materials (Version 1), Advanced Energy Materials 11, 2002774 (2020).

C. D. Silva, P. G. Corradini, V. D. Colle, L. H. Mascaro, F. H. B. Lima, E. C. Pereira. Pt/Rh/Pt and Pt/Ru/Pt multilayers for the electrochemical oxidation of methanol and etanol, Electrochimica Acta 354, 136674 (2020).

R. Szostak, S. Sanchez, P. E. Marchezi, A. S. Marques, J. C. Silva, M. S. Holanda, A. Hagfeldt, H. C. N. Tolentino, A. F. Nogueira. Revealing the perovskite film formation using the gas quenching method by in situ GIWAXS: Morphology, properties, and device performance, Advanced Functional Materials 31, 2007473 (2020).

M. B. Costa, M. Medina, M. A. S. Andrade Jr, D. Coelho, L. H. Mascaro. Chapter 1 – Transition metal chalcogenides for photoelectrochemical water splitting, photoelectrochemical water splitting, Materials Research Foundations 70, 1-42 (2020). 

K. C. Bedin, D. N. F. Muche, M. A. Melo Jr, A. L. M. Freitas, R. V. Gonçalves, F. L. Souza. Role of cocatalysts on hematite photoanodes for photoelectrocatalytic water splitting: Challenges and future perspectives, ChemCatChem 12, 3156-3169 (2020).

P. E. Marchezi, E. M. Therézio, R. Szostak, H. C. Loureiro, K. Brüning, A. Gold-Parker, M. A. Melo Jr, C. J. Tassone, H. C. N. Tolentino, M. F. Toney, A. F. Nogueira. Degradation mechanisms in mixed-cation and mixed-halide CsxFA1-xPb (BryI1-y)3 perovskite films under ambient conditions, Journal of Materials Chemistry A 8, 1-12 (2020).

L. G. Bonato, R. F. Moral, G. Nagamine, A. Aló, J. C. Germino, D. S. Silva, D. B. Almeida, L. F. Zagonel, F. Galembeck, L. A. Padilha Jr., A. F. Nogueira. Revealing the role of tin(IV) halides in the anisotropic growth of CsPbX3 perovskite nanoplates, A Journal of the German Chemical Society 59, 2-11 (2020).

A. A. Sutanto, R. Szostak, N. Drigo, V. I. E. Queloz, P. E. Marchezi, J. C. Germino, H. C. N. Tolentino, M. K. Nazeeruddin, A. F. Nogueira, and G. Grancini. In situ analysis reveals the role of 2D perovskite in preventing thermal-induced degradation in 2D/3D perovskite interfaces, Nano Letters 5, 3992-3998 (2020).

J. A. Dias, M. A. S. Andrade Jr, H. L. S. Santos, M. R. Morelli and L. H. Mascaro. Lanthanum-based perovskites for catalytic oxygen evolution reaction, ChemElectroChem 7, 1-21 (2020).

M. A. de Araújo and L. H. Mascaro. Plasma treatment to improve the photoelectroactivity of Sb2S3 thin films in water splitting, ChemElectroChem 7, 1-6 (2020).

D. Coelho, J. P. R. S. Gaudêncio, S. A. Carminati, F. W. P. Ribeiro, A. F. Nogueira, L. H. Mascaro. Bi electrodeposition on WO3 photoanode to improve the photoactivity of the WO3/BiVO4 heterostructure to water splitting, Chemical Engineering Journal 399, 125836 (2020).

A. F. Nogueira. Shades of transparency, Nature Energy 5, 428-429 (2020).

J. C. Silva, F. L. Araujo, R. Szostak, P. E. Marchezi, R. F. Moral, J. N. Freitas, A. F. Nogueira. Effect of the incorporation of poly(ethylene oxide)copolymer on the stability of perovskite solar cells, Journal Materials Chemistry C 8, 9697-9706 (2020).

H. L. S. Santos, P. Corradini, M. Medina, J. A. Dias and L. H. Mascaro. NiMo-NiCu Inexpensive composite with high activity for hydrogen evolution reaction, ACS Applied Materials & Interfaces 12, 17492-17501 (2020).

M. A. de Araújo, F. W. S. Lucas, L. H. Mascaro. Effect of the electrodeposition potential on the photoelectroactivity of the SnS/Sb2S3 thin films, Journal of Solid State Electrochemistry 24, 389-399 (2020).

H. L. S. Santos, P. G. Corradini, M. A. S. Andrade Jr, L. H. Mascaro. CuO/ NiOx thin film –based photocathodes for photoelectrochemical water splitting, Journal of Solid State Electrochemistry 24, 1899-1908 (2020).

W. G. Nunes, R. Vicentini, B. G. A. Freitas, F. E. R. Oliveira, A. M.P. Marque, R. Maciel Filho, G. Doubek, L. M. Da Silva and H. Zanin. Pseudo-capacitive behavior of multi-walled carbon nanotubes decorated with nickel and manganese (hydr) oxides nanoparticles, Journal of Energy Storage 31, 101583 (2020).

W. G. Nunes, B. G. A. Freitas, R. M. Beraldo, R. Maciel Filho, L. M. Da Silva and H. Zanin. A rational experimental approach to identify correctly the working voltage window of aqueous-based supercapacitors, Nature Scientific Reports 10,  19195 (2020).

L. M. Da Silva, R. Cesar, C. M. R. Moreira, J. H. M. Santos, L. G. De Souza, B. M. Pires, R. Vicentini, W. Nunes and H. Zanin. Reviewing the fundamentals of supercapacitors and the difficulties involving the analysis of the electrochemical findings obtained for porous electrode materials, Energy Storage Materials 27, 555-590 (2020).

J. Fiates, Y. Zhang, L. F. M. Franco, E. J. Maginn and G. Doubek. Impact of anion shape on Li+solvation and on transport properties for lithium–air batteries: a molecular dynamics study, Physical Chemistry Chemical Physics 22, 15842-15852 (2020).

W. G. Nunes, B. M. Pires, F. E. R. De Oliveira, A. M. P. De Marque, L. F. Cremasco, R. Vicentini, G. Doubek, L. M. da Silva and  H. Zanin. Study of the aging process of nanostructured porous carbon-based electrodes in electrochemical capacitors filled with aqueous or organic electrolytes, Journal of Energy Storage 28, 101249 (2020).

D. A. C. da Silva, A. J. P. Neto, A. M. Pascon, E. E. Fileti, L. R. C. Fonseca and H. Zanin. Exploring doped or vacancy-modified graphene-based electrodes for applications in asymmetric supercapacitors, Physical Chemistry Chemical Physics 22, 3906-3913 (2020).

V. S. Carvalho, A. N. Miranda, W. G. Nunes, L. H. Costa, A. M. Pascon, C. B. Rodella, H. Zanin and G. Doubek. Radially ordered carbon nanotubes performance for Li-O2 batteries: pre-treatment influence on capacity and discharge products, Catalysis Today 348, 299-306 (2020).

V. B. Tinti, D. Marani, A. S. Ferlauto, F. C. Fonseca, V. Esposito and D. Z. de Florio. Exsolution of nickel nanoparticles from mixed-valence metal oxides: a quantitative evaluation by magnetic measurements, Particle & Particle Systems Characterization 37, 1-7 (2020).

V. F. de Camargo, E. H. Fontes, J. Nandenha, R. F. B. de Souza and A. O. Neto. High activity of Pt-Rh supported on C-ITO for ethanol oxidation in alkaline medium, Research on Chemical Intermediates 46, 1555-1570 (2020).

F. M. Souza, R. F. B. de Souza, B. L. Batista, M. C. dos Santos, F. C. Fonseca, A. O. Neto and J. Nandenha. Methane activation at low temperature in an acidic electrolyte using PdAu/C, PdCu/C, and PdTiO2/C electrocatalysts for PEMFC, Research on Chemical Intermediates 46, 2481–2496 (2020).

S. G. M. Carvalho, E. N. S. Muccillo, F. M. B. Marques and R. Muccillo. Electric field-assisted sintering (gadolinia-doped ceria/alkali salts) composite membranes, Materialia 11, 100679 (2020).

M. C. L. Santos, C. M. Godoi, H. S. Kang, R. F. B. de Souza, A. S. Ramos, E. Antolini and A. O. Neto. Effect of Ni content in PdNi/C anode catalysts on power and methanol co-generation in alkaline direct methane fuel cell type, Journal of Colloid and Interface Science 578, 390-401 (2020).

L. M. S. Garcia, S. Rajak, K. Chai, C. M. Godoy, A. J. Silva, P. V. R. Gomes, E. A. Sanches, A. S. Ramos, R. F. B. De Souza, A. Duong and A. O. Neto. Conversion of methane into methanol using the [6,6′-(2,2′-Bipyridine-6,6′-Diyl) bis(1,3,5-Triazine-2,4-Diamine)] (Nitrato-O) Copper (II) complex in a solid electrolyte reactor fuel cell type, American Chemical Society – Omega 5, 16003-16009 (2020).

A. S. Ramos, M. C. L. Santos, C. M. Godoi, A. O. Neto and R. F. B. de Souza. Obtaining C2 and C3 products from methane using Pd/C as anode in a solid fuel cell-type electrolyte reactor, ChemCatChem 12, 4517-4521 (2020).

C. S. L. Alencar, A. R. N. Paiva, J. C. M. da Silva, J. M. Vaz and E. V. Spinacé. One-step synthesis of AuCu/TiO2 catalysts for CO preferential oxidation, Materials Research 23, 1-6 (2020).

C. M. Godoi, M. C. L. Santos, A. J. Silva, T. L. Tagomori, A. S. Ramos, R. F. B. de Souza and A. O. Neto. Methane conversion to higher value‑added product and energy co‑generation using anodes OF PdCu/C in a solid electrolyte reactor: alkaline fuel cell type monitored by differential mass spectroscopy, Research on Chemical Intermediates 47, 743–757 (2020).

E. H. Fontes, C. E. D. Ramos, C. A. Ottoni, R. F. B. de Souza, E. Antolini and A. O. Neto. Glycerol dehydrogenation steps on Au/C surface in alkaline medium: An in-situ ATR-FTIR approach, Renewable Energy 167, 954-959 (2020).

M. S. Ozório, W. X. C. Oliveira, J. F. R. V. Silveira, A. F. Nogueira and J. L. F. Da Silva. Novel zero-dimensional lead-free bismuth based perovskites: from synthesis to structural and optoelectronic characterization, Materials Advances 1, 3439-3448 (2020).

G. A. Pinheiro, J. Mucelini,  M. D. Soares,  R. C. Prati,  J. L. F. Da Silva and M. G. Quiles. Machine learning prediction of nine molecular properties based on the SMILES representation of the QM9 quantum-chemistry dataset, Journal of Physical Chemistry A 124, 9854–9866 (2020).

N. A. M. S. Caturello, J. F. R. V. Silveira and J. L. F. Da Silva. Ab initio insights into the stabilization and binding mechanisms of MoS2 nanofiakes supported on graphene, Physical Chemistry Chemical Physics 22, 26865-26875 (2020).

A. M. Sampaio, G. F. L. Pereira, M. Salanne and L. J. A. Siqueira. Comparing the performance of sulfonium and phosphonium ionic liquids as electrolytes for supercapacitors by molecular dynamics simulations, Electrochimica Acta 364, 137181 (2020).

T. C. Lourenço, M. Ebadi, D. Brandell, J. L. F. Da Silva and L. T. Costa. Interfacial structures in ionic liquid based ternary electrolytes for lithium-metal batteries: a molecular dynamics study, Journal of Physical Chemistry B 124, 9648-9657 (2020).

A. C. R. Gomes, T. M. de Souza, J. L. F. Da Silva and B. R. L. Galvão. An ab initio investigation of the adsorption properties of water on binary AlSi clusters, Physical Chemistry Chemical Physics 22, 24669-24676 (2020).

R. L. H. Freire, Marcelo O. Orlandi and J. L. F. Da Silva. Ab initio investigation of the role of charge transfer in the adsorption properties of H2, N2, O2, CO, NO, CO2, NO2, and CH 4 on the van der waals layered Sn3 O4 semiconductor, Physical Review Materials 4, 104002 (2020).

R. Costa-Amaral, A. Forhat, N. A. M. S. Caturello and J. L. F. Da Silva. Unveiling the nature of 3d, 4d, and 5d transition-metal adatoms interaction on MoS2(0001) monolayer: a DFT-D3 investigation, Surface Science 701, 121700 (2020).

A. P. L. Batista, A. G. S. de Oliveira-Filho and A. A. C. Braga. Probing N-heterocyclic olefin as ancillary ligand in scandium-mediated CO2 to CO conversion, Theoretical Chemistry Accounts 139, (2020).

G. A. Pinheiro, J. L. F. Da Silva, M. D. Soares and M. G. Quiles. A graph-based clustering analysis of the QM9 dataset via SMILES descriptors, Proceedings of the 20th International Conference on Computational Science and its Applications ICCSA, 2020, Cagliari. Lecture Notes in Computer Science LNCS. New York: Springer, 2020, V. 12249, 421-433 (2020).

L. Cabral, V. Lopez-Richard, J. L. F. Da Silva, G. E. Marques, M. P. Lima, Y. J. Onofre, M. D. Teodoro and M. P. F. de Godoy. Insights into the nature of optically active defects of ZnO, Journal of Luminescence 227, 117536 (2020).

J. F. R. V. Silveira and J. L. F. Da Silva. Mixed halide lead-free double perovskite alloys for band gap engineering, ACS Applied Materials Energy 3, 7364-7371 (2020).

R. C. Bezerra, P. C. D. Mendes, R. R. Passos and J. L. F. Da Silva. Ab initio investigation of the role of transition-metal dopants in the adsorption properties of ethylene glycol on doped Pt(100) surfaces, Physical Chemistry Chemical Physics 22, 17646-17658 (2020).

M. Srikanth, M. S. Ozório and J. L. F. Da Silva. Optical and dielectric properties of lead perovskite and iodoplumbate complexes: an ab initio study, Physical Chemistry Chemical Physics 22, 18423-18434 (2020).

H. M. Cezar, S. Canuto and K. Coutinho. DICE: a monte Carlo code for molecular simulation including the configurational bias monte Carlo Method, Journal of Chemical Information and Modeling 60, 3472-3488 (2020).

A. M. Sampaio and L. J. A. Siqueira. Ether-functionalized sulfonium ionic liquid and its binary mixtures with acetonitrile as electrolyte for electrochemical double layer capacitors: a molecular dynamics study, Journal of Physical Chemistry B 124, 6679-6689 (2020).

E. D. Vicentini, A. P. L. Batista and A. G. S. Oliveira-Filho. Computational mechanistic investigation of the Fe + CO2 → FeO + CO reaction, Physical Chemistry Chemical Physics 22, 16943-16948 (2020).

M. Schütz, M. Muhra, K. Freitag, C. Gemel, S. Kahlal, J.-Y. Saillard, A. C. H. Da Silva, J. L. F. Da Silva, T. F. Fässler and R. A. Fischer. Contrasting structure and bonding of a copper rich and a zinc rich intermetallic Cu/Zn cluster, Inorganic Chemistry 59, 9077-9085 (2020).

K. F. Andriani, J. Mucelini and J. L. F. Da Silva. Methane dehydrogenation on 3d 13-atoms transition-metal clusters – a DFT investigation, Fuels 275, 117790 (2020).

M. S. Ozório, K. F. Andriani and J. L. F. Da Silva. A hybrid-DFT investigation of Ce oxidation state upon adsorption of F, Na, Ni, Pd and Pt on the (CeO2)6 cluster, Physical Chemistry Chemical Physics 22, 14099-14108 (2020).

P. C. D. Mendes, V. K. Ocampo-Restrepo and J. L. F. Da Silva. Ab initio investigation of quantum size effects on the adsorption of CO2, CO, H2O, and H2 on transition-metal particles, Physical Chemistry Chemical Physics 22, 8998-9008 (2020).

L. Zibordi-Besse, L. G. Verga, V. K. Ocampo-Restrepo and J. L. F. Da Silva. Ab initio investigation of the formation mechanism of nano-interfaces between 3d-late transition- metals and ZrO2 nanoclusters, Physical Chemistry Chemical Physics 22, 8067-8076 (2020).

M. Cezar, S. Canuto and K. Coutinho. Understanding the absorption spectrum of mesityl oxide dye in solvents of different polarities, Journal of Molecular Liquids 307, 112924 (2020).

D. A. C. da Silva, A. J. P. Neto, A. M. Pascon, E. E. Fileti, L. R. C. Fonseca and H. G. Zanin. Exploring doping or vacancy-modified graphene-based electrodes for applications in asymmetric supercapacitors, Physical Chemistry Chemical Physics 22, 3906–3913 (2020).

P. C. D. Mendes, S. G. Justo, J. Mucelini, M. D. Soares, K. E. A. Batista, M. G. Quiles, M. J. Piotrowski and J. L. F. Da Silva. Ab initio insights into the formation mechanisms of 55-atom Pt-based core-shell nanoalloys, Journal of Physical Chemistry C 124, 1158– 1164 (2020).

R. M. de Souza, L. J. A. de Siqueira, M. Karttunena and L. G. Dias. Molecular dynamics simulations of polymer-ionic liquid (1-ethyl-3-methylimidazolium tetracyanoborate) ternary electrolyte for sodium and potassium ion batteries, Journal of Chemical Information and Modeling 60, 485–499 (2020).

K. E. A. Batista, V. K. Ocampo-Restrepo, M. D. Soares, M. G. Quiles, M. J. Piotrowski and J. L. F. Da Silva. Ab initio investigation of CO2 adsorption on 13-atom 4d clusters,  Journal of Chemical Information and Modeling 60, 537–545 (2020).

M. S. Ozório, A. C. H. Da Silva and J. L. F. Da Silva. A hybrid density functional theory  investigation of the (CeO2)6 clusters in the cationic, neutral, and anionic states, Journal of Clusters Science, 31 1213-1220 (2020).

 

2019

 

P. Sotelo, M. Moore, M. T. Galante, C. Longo, K. Rajeshwar, L. Suescun, R. Macalluso. Structure and optical properties of a new AgBiW2O8 polymorph, Polyhedron 170, 486-489 (2019).

C. G. P. Santos, E. G. Machado, I. Z. Kiss, R. Nagao. Investigation of the oscillatory electrodissolution of the nickel-iron alloy, The Journal Physical Chemistry C 123, 24087-24094 (2019).

L. Menezes, E. Parma, E. G. Machado, R. Nagao. Quasiperiodic behavior in the electrodeposition of Cu/Sn multilayers: Extraction of activation energies and wavelet analysis, Physical Chemistry Chemical Physics 21, 21057-21063 (2019).

C. Galuppo, J. Alvarenga, A. C. Queiroz, I. Messias, R. Nagao, C. Abbehausen. The electrosynthesis of gold(I) complexes: A clean, one-pot method, Electrochemistry Communications 110, 106620 (2019).

G. Sivakumar, A. H. Bertoni, H-S. Kim, P. E. Marchezi, D. R. Bernardo, A. Hagfeldt, M. Grätzel, S. M. Zakeeruddin, A. F. Nogueira. Design, synthesis and characterization of 1,8-naphthalimide based fullerene derivative as electron transport material for Inverted perovskite solar cells, Synthetic Metals 249, 25-30 (2019).

A. Liu, L. G. Bonato, F. Sessa, D. B. Almeida, E. Isele, G. Nagamine, F. L. Zagonel, A. F. Nogueira, L. A. Padilha, S. T. Cundiff. Effect of dimensionality on the optical absorption properties of CsPbI3 perovskite nanocrystals, The Journal of Chemical Physics 151, 191103 (2019).

H. L. S. Santos, J. A. Dias, M. A. S. Andrade Jr., L. H. Mascaro. Chapter 1- Transition metal-based electrocatalysts for oxygen-evolution reaction beyond Ni, Co, Fe., Materials Research Forum 59, 1-36 (2019).

V. Y. Suzuki, N. H. de Paula, R. Gonçalves, M. S. Li, E. C. Pereira, E. Longo, F. A. La Porta. Exploring effects of microwave-assisted thermal annealing on optical properties of Zn2GeO4 nanostructured films, Materials Science and Engineering B 246, 7-12 (2019).

C. D. Silva, P. G. Corradini, L. H. Mascaro, S. Lemos. Using a multiway chemometric tool in the evaluation of metanol electro-oxidation mechanism, Journal of Electroanalytical Chemistry 855, 113598 (2019).

M. J. Paulo, R. H. D. Venancio, R. G. Freitas, E. C. Pereira, A. C. Tavares. Investigation of the electrocatalytic activity for ethanol oxidation of Pt nanoparticles modified with small amount (≤5 wt%) of CeO2, Journal of Electroanalytical Chemistry 840, 367-375 (2019).

J. Cai, W. Ma, L. Xu, C. Hao, M. Sun, X. Wu, F. M. Colombari, A. F. de Moura, M. C. Silva, E. B. Carneiro-Neto, E. C. Pereira, H. Kuang and C. Xu. Self-assembled gold arrays that allow rectification by nanoscale selectivity, A Journal of the German Chemical Society 58, 17418–17424 (2019).

L. G. da Trindade, G. Y. Hata, J. C. Souza, M. R. S. Soares, E. R. Leite, E. C. Pereira, E. Longo, T. M. Mazzo. Preparation and characterization of hematite nanoparticles-decorated zinc oxide particles (ZnO/Fe2O3) as photoelectrodes for solar cell applications, Journal of Materials Science 55, 2923-2936 (2019).

J. L. Silva, I. Unger, T. A. Matias, L. R. Franco, G. Damas, L. T. Costa, K. C. F. Toledo, T. C. R. Rocha, A. N. de Brito, C. M. Saak, K. Coutinho, K. Araki, O. Björneholm, B. Brena, M Araujo. X-ray photoelectron fingerprints of high-valence ruthenium−oxo complexes along the oxidation reaction pathway in an aqueous environment, The Journal of Physical Chemistry Letters 24, 7636–7643 (2019).

G. H. Oliveira, R. A. Nome. Integrating ultrafast and stochastic dynamics studies of Brownian motion in molecular systems and colloidal particles, Current Opinion in Colloid & Interface Science 44, 208-219 (2019).

L. A. Goulart, S. A. Alves, L. H. Mascaro. Photoelectrochemical degradation of bisphenol A using Cu doped WO3 electrodes, Journal of Electroanalytical Chemistry 839, 123-133 (2019).

S. A. Carminati, A. do N. Barbosa, A. L. M. de Freitas, F. L. Freire, F. L. Souza, A. F. Nogueira. Unraveling the role of single layer graphene as overlayer on hematite photoanodes, Journal of Catalysis 372, 109-118 (2019).

M. B. C. de Souza, R. A. Vicente, V. Y. Yukuhiro, C. T. G. Pires, W. Cheuquepán, J. L. Bott-Neto, J. Solla-Gullón, P. S. Fernández. Bi-modified Pt electrodes toward glycerol electrooxidation in alkaline solution: effects on activity and selectivity, ACS Catalysis 9, 5104-5110 (2019).

M. A. S. Andrade Jr, M. F. Gromboni, L. L. Soares, L. H. Mascaro. Double-pulse electrodeposition of CuGaS2 Photovoltaic Thin Film, ChemElectroChem 6, 2998-3001 (2019).

R. Szostak, P. E. Marchezi, A. dos S. Marques, J. C. da Silva, M. S. de Holanda, M. M. Soares, H. C. N. Tolentino, A. F. Nogueira, Exploring the formation of formamidinium-based hybrid perovskites by antisolvent methods, in situ GIWAXS measurements during spin coating, Sustainable Energy & Fuels 3, 2287-2297 (2019).

A. S. Marques, R. Szostak, P. E. Marchezi, A. F. Nogueira. Perovskite solar cells based on polyaniline derivatives as hole transport materials, Journal of Physics: Energy 1, 15004 (2019).

M. S. de Holanda, R. Szostak, P. E. Marchezi, L. G. T. A. Duarte, J. C. Germino, T. D. Z. Atvars, A. F. Nogueira. In situ 2D perovskite formation and the impact of the 2D/3D structures on performance and stability of perovskite solar cells, Solar RRL 3, 1900199 (2019).

R. Szostak, J. C. Silva, S. H. Turren-Cruz, M. M. Soares, R. O. Freitas, A. Hagfeldt, H. C. N. Tolentino, A. F. Nogueira. Nanoscale mapping of chemical composition in organic-inorganic hybrid perovskite films, Science Advances 5, eaaw6619 (2019).

N. F. Coutinho, S. Cucatti, R. B. Merlo, J. M. C. Silva Filho, N. F. B. Villegas, F. Alvarez, A. F. Nogueira, F. C. Marques. The thermomechanical properties of thermally evaporated bismuth triiodide thin films, Scientific reports 9, 1-8 (2019).

V. Carravetta, A. H. de A. Gomes, S. Monti, A. Mocellin, R. R. T. Marinho, O. Björneholm, H. Ågren, A. N. de Brito. pH-dependent X-ray photoelectron chemical shifts and surface distribution of cysteine in aqueous solution, The Journal of Phisical Chemistry B 123, 3776-3785 (2019).

G. H. Oliveira, M. T. Galante, T. T. Martins, L. F. L. S. dos Santos, F. Ely, C. Longo, R. V. Gonçalves, S. R. Muniz, R. A. Nome. Real time single TiO2 nanoparticle monitoring of the photodegradation of methylene blue, Solar Energy 190, 239-245 (2019).

B. T. Kitagaki, M. R. Pinto, A. C. Queiroz, M. C. Breitkreitz, F. Rossi, R. Nagao. Multivariate statistical analysis of chemical and electrochemical oscillators for an accurate frequency selection, Physical Chemistry Chemical Physics 21, 16423-16434 (2019).

D. N. F. Muche, T. M. G. dos Santos, G. P. Leite, M. A. Melo Jr, R. V. Gonçalves, F. L. Souza. Tailoring hematite/FTO interfaces, New horizons for spin-coated hematite photoanodes targeting water splitting, Materials Letters 254, 218-221 (2019).

R. F. Moral, L. G. Bonato, J. C. Germino, W. X. C. Oliveira, R. Kamat, J. Xu, C. J. Tassone, S. D. Stranks, M. F. Toney, A. F. Nogueira. Synthesis of polycrystalline ruddlesden-popper organic lead halides and their growth dynamics, Chemistry of Materials 31, 9472-9479 (2019).

M. B. Costa, F. W. S. Lucas, L. H. Mascaro. Electrodeposition conditions effect Sb2Se3 thin-film properties, ChemElectroChem 6, 2937-2944 (2019).

M. Medina, P. G. Corradini and L. H. Mascaro. Facile one-step electrodeposition fabrication of amorphous MoS2 catalysts in titanium for hydrogen evolution reaction, Journal of the Brazilian Chemical Society 30, 2210-2218 (2019).

R. Vicentini, W. G. Nunes, L. H. Costa, L. M. da Silva, A. Pascon, P. Jackson, G. Doubek and H. Zanin. Highly stable nickel-aluminum alloy current collectors and highly defective multi-walled carbon nanotubes active material for neutral aqueous-based electrochemical capacitors, Journal of Energy Storage 23, 116-127 (2019).

W. G. Nunes, L. M. da Silva, R. Vicentini, B. G. A. Freitas, L. H. Costa, A. Pascon and H. Zanin. Nickel oxide nanoparticles supported onto oriented multi-walled carbon nanotube as electrodes for electrochemical capacitors, Electrochimica Acta 298, 468-483 (2019).

J. J. S. Teles, E. R. Faria, J. H. M. Santos, L. G. de Sousa, D. V. Franco, W. G. Nunes, H. Zanin and L. M. da Silva. Supercapacitive properties, anomalous diffusion, and porous behavior of nanostructured mixed metal oxides containing Sn, Ru, and Ir, Electrochimica Acta 295, 302-315 (2019).

R. Vicentini, L. M. da Silva, E. P. Cecilio Junior, T. A. Alves, W. G. Nunes and H. Zanin. How to measure and calculate equivalent series resistance of electric double-layer capacitors, Molecules 24, 24081452 (2019).

J. Li, G. Doubek, L. M. Brown and A. D. Taylor. Recent Advances in Metallic Glass Nanostructures: Synthesis Strategies and Electrocatalytic Applications, Advanced Materials 31, 1802120 (2019).

R. Vicentini, D. M. Soares, W. Nunes, B. Freitas, L. Costa, L. M. Da Silva and H. Zanin. Core-niobium pentoxide carbon-shell nanoparticles decorating multiwalled carbon nanotubes as electrode for electrochemical capacitors, Journal of Power Sources 434, 226737 (2019).

R. Vicentini, W. Nunes, B. G. A. Freitas, L. M. Da Silva, D. M. Soares, R. Cesar, C. B. Rodella and H. Zanin. Niobium pentoxide nanoparticles @ multi-walled carbon nanotubes and activated carbon composite material as electrodes for electrochemical capacitors, Energy Storage Materials 22, 311-322 (2019).

D. M. Soares, R. Vicentini, A. C. Peterlevitz, C. B. Rodella, L. M. da Silva and H. Zanin. Tungsten oxide and carbide composite synthesized by hot filament chemical deposition as electrodes in aqueous-based electrochemical capacitors, Journal of Energy Storage 26, 100905 (2019).

M. C. L. Santos, L. C. Nunes, L. M. G. Silva, A. S. Ramos, F. C. Fonseca, R. F. B. de Souza and A. O. Neto. Direct alkaline anion exchange membrane fuel cell to converting methane into methanol, Chemistry Select 4, 11430-11434 (2019).

M. Machado, L. P. R. Moraes, L. N. Rodrigues, T. S. Rodrigues and F. C. Fonseca. Lowering the sintering temperature of a SOFC by morphology control of the electrolyte powder, ECS Transactions 91, 1193-1199 (2019).

M. Machado, L. P. R. Moraes, L. N. Rodrigues, M. Tabanez, M. Ferrazoli and F. C. Fonseca. Evaluation of fe-doped CGO electrolyte for application in IT-SOFCs, ECS Transactions 91, 1209-1216 (2019).

J. Nandenha, R. M. Piasentin, L. M. G. Silva, E. H. Fontes, A. O. Neto and R. F. B. de Souza. Partial oxidation of methane and generation of electricity using a PEMFC, Ionics 25, 5077-5082 (2019).

C. M. S. Queiroz, A. P. Machado, A. R. N. Paiva, R. M. Antoniassi, J. M. Vaz and E. V. Spinacé. Active Pt/CeO2 catalysts prepared by an alcohol‐reduction process for low‐temperature CO‐PROX reaction, Materials for Renewable and Sustainable Energy 8, 1-8 (2019).

V. Esposito, A. Kabir, M. Rosa, N. V. Nong, T. S. Rodrigues, L. N. Rodrigues, M. F. S. Machado, L. P. R. Moraes, D. Marani and F. C. Fonseca. Tuning diffusion paths in shaped ceria nanocrystals, Cryst. Eng. Comm. 21, 4025-4029 (2019).

T. Lopes, O. Beruski, A. M. Manthanwar, I. Korkischko, R. Pugliesi, M. A. Stanojev, M. L. G. Andrade, E. N. Pistikopoulos, J. Perez, F. C. Fonseca, J. R. Meneghini and A. R. Kucernak. Spatially resolved oxygen reaction, water, and temperature distribution: Experimental results as a function of flow field and implications for polymer electrolyte fuel cell operation, Applied Energy 252, 1-13 (2019).

G. B. Leal, D. C. L. da Silva, B. N. Watacabe, L. Ciotti, R. M. Antoniassi, R. Giudici, M. Linardi, J. M. Vaz and E. V. Spinacé. Au/TiO2 catalysts prepared by borohydride reduction for preferential CO oxidation at near-ambient temperature, Catalysis for Sustainable Energy, 6, 6-12 (2019).

S. L. Reis, S. G. M. Carvalho, E. N. S. Muccillo and R. Muccillo. Electrical behavior of electric field-assisted pressureless sintered ceria-20 mol% samaria, Ceramics 2, 385-392 (2019).

R. Muccillo and E. N. S. Muccillo. Improved densification and ionic conductivity in flash-sintered gamma-ray irradiated yttria-stabilized zirconia, Scripta Materialia 170, 120-123 (2019).

J. Nandenha, I. H. F. Nagahama, J. Y. Yamashita, E. H. Fontes, J. M. S. Ayoub, R. F. B. de Souza, F. C. Fonseca and A. O. Neto. Activation of Methane on PdZn/C Electrocatalysts in an Acidic Electrolyte at Low Temperatures, International Journal of Electrochemical Science 14, 10819-10834 (2019).

R. Besse, M. P. Lima and J. L. F. Da Silva. First-principles exploration of two- dimensional transition metal dichalcogenides based on Fe-, Co-, Ni-, and Cu-groups and their van der Waals heterostructures, ACS Applied Energy Materials 2, 8491–8501 (2019).

A. M. Sampaio, E. E. Fileti and L. J. A. Siqueira. Atomistic study of the physical properties of sulfonium-based ionic liquids as electrolyte for supercapacitors, Journal of Molecular Liquids 296, 112065 (2019).

H. M. Cezar, G. G. Rondina and J. L. F. Da Silva. Thermodynamic properties of 55-atom Pt-based nanoalloys: phase changes and structural effects on the electronic properties, Journal of Chemical Physics, 151, 204301 (2019).

J. L. Silva, I. Unger, T. A. Matias, L. R. Franco, G. Damas, L. T. Costa, K. C. F. Toledo, T. C. R. Rocha, A. N. de Brito, C.-M. Saak, K. Coutinho, K. Araki, O. Björneholm, B. Brena and C. M. Araujo. X-ray photoelectron fingerprints of high-valence rutheniumoxo complexes along the oxidation reaction pathway in an aqueous environment, Journal of Physical Chemistry Letters 10, 7636–7643 (2019).

P. Felício-Sousa, J. Mucelini, L. Zibordi-Besse, K. F. Andriani, Y. Seminovski, R. C. Prati and J. L. F. Da Silva. Ab initio insights into the structural, energetics, electronic, and stability properties of mixed CenZr15-nO30 nanoclusters, Physical Chemistry Chemical Physics 21, 26637–26646, (2019).

V. K. Ocampo-Restrepo, L. Zibordi-Besse and J. L. F. Da Silva. Ab initio investigation of the atomistic descriptors in the activation of small molecules on 3d transition-metal 13-atom clusters: the example of H2, CO, H2O, and CO2, Journal of Chemical Physics 151, 214301 (2019).

L. D. M. Torquato, F. A. C. Pastrianc, J. A. L. Perini, K. Irikura, A. P. L. Batista, A. G. S. de Oliveira-Filho, S. I. C. de Torresi and M. V. B, Zanonia. Relation between the nature of surface facets and the reactivity of Cu2O nanostructures anchored on TiO2NT@PDA electrodes in the photoelectrocatalytic conversion of CO2 to methanol, Applied Catalysis B: Environmental 261, 118221 (2019).

A. J. P. Neto and E. E. Fileti. An atomistic computational physico-chemical description of acetonitrile/tricyanomethanide based electrolytes, Journal of Molecular Liquids 292, 111439 (2019).

A. C. H. Da Silva, N. A. M. S. Caturello, R. Besse, M. P. Lima and J. L. F. Da Silva. Edge, size, and shape effects on WS2, WSe2, and WTe2 nanoflake stability: design principles from an ab initio investigation, Physical Chemistry Chemical Physics 21, 23076–23084 (2019).

E. E. Fileti and G. Colherinhas. Investigating the asymmetry in the EDL response of C60/graphene supercapacitors, Physical Chemistry Chemical Physics 21, 15362–15371 (2019).

G. F. L. Pereira, R. G. Pereira, M. Salanne and L. J. A. Siqueira. Molecular dynamics simulations of ether-modified phosphonium ionic liquid confined in between planar and porous graphene electrode models, Journal of Physical Chemistry C 123, 10816–10825  (2019).

A. P. L. Batista, A. G. S. de Oliveira-Filho and A. C. C. Braga. Unveiling the potential of scandium complexes for methane C−H bond activation: a computational study, New Journal of Chemistry 43, 12257–12263 (2019).

R. L. H. Freire, M. G. Masteghin, J. L. F. Da Silva and M. O. Orlandi. Sn3O4 exfoliation process investigated by density functional theory and modern scotch-tape experiment, Computational Material Science 170, 109160 (2019).

P. C. D. Mendes, R. Costa-Amaral, J. F. Gomes and J. L. F. Da Silva. The influence of hydroxy groups on the adsorption of three-carbon alcohols on Ni(111), Pd(111) and Pt(111) surfaces: a density functional theory study within the D3 dispersion correction, Physical Chemistry Chemical Physics 21, 8434-8444 (2019).

C. M. O. Bastos, R. Besse, J. L. F. Da Silva and G. M. Sipahi. Ab initio investigation of structural stability and exfoliation energies in transition metal dichalcogenides based on Ti-, V-, and Mo-group elements, Physical Review Materials 3, 044002 (2019).

K. E. A. Batista, J. L. F. Da Silva and M. J. Piotrowski. Adsorption of CO, NO, and  H2 on the PdnAu55 − n nanoclusters: a density functional theory investigation within the van der Waals D3 corrections, The Journal of Physical Chemistry C 123, 7431–7439 (2019).

D. Guedes-Sobrinho, W. Wang, I. P. Hamilton, J. L. F. Da Silva and L. M. Ghiringhelli. (Meta-)stability and core-shell dynamics of gold nanoclusters at finite temperature, The Journal of Physical Chemistry Letters 10, 685–692 (2019).

L. Cabral, F. H. Aragón, L. Villegas-Lelovsky, M. P. Lima, W. A. A. Macedo and J. L. F. Da Silva. Tuning the magnetic properties of FeCo thin films through the magnetoelastic effect induced by the Au underlayer thickness, ACS applied materials & interfaces 11, 1529–1537 (2019).

M. P. Lima, L. Cabral, E. Margapoti, S. Mahapatra, J. L. F. Da Silva, F. Hartmann, S. Höfling, G. E. Marques and V. Lopez-Richard. Defect-induced magnetism in II-VI quantum dots, Physical Review B 99, 014424 (2019).

 

2018

 

M. Higgins, F. Ely, R. C. Nome, R. A. Nome, D. P. dos Santos, H. Choi, S. Nam and M. Quevedo-Lopez. Enhanced reproducibility of planar perovskite solar cells by fullerene doping with silver nanoparticles, Journal of Applied Physics 124, 065306 (2018).

L. M. Zimmermann, G. I. Almerindo, M. Medeiros, R. F. Affeldt, E. H. Wanderlind, A. P. Gerola, R. A. Nome, M. A. Tumelero, R. Faccio, A. A. Pasa, H. D. Fiedler and F. Nome. Toward heterogeneously catalyzed detoxification of phosphotriesters: insights from kinetics and theoretical calculations, The Journal of Physical Chemistry C 122, 25530-25538 (2018).

M. A. Santanna, W. T. Menezes, Y. V. B. Santana, M. M. Ferrer, A. F. Gouveia, A. D. Faceto, A. J. Terezo, A. J. A. Oliveira, E. Longo, R. G. Freitas, E. C. Pereira. The Effect of TiO2 nanotube morphological engineering and ZnS quantum dots on the water splitting reaction: A theoretical and experimental study, International Journal of Hydrogen Energy 43, 6838-6850 (2018).

R. Vicentini, W. G. Nunes, L. H. Costa, A. Pascon, L. M. da Silva, M. Baldan and H. Zanin. Environmentally friendly functionalization of porous carbon electrodes for aqueous-based electrochemical capacitors, IEEE Transactions on Nanotechnology 18, 73-82 (2018).

C. G. M. Real, R. Vicentini, W. G. Nunes, O. Vilas Boas, T. A. Alves, D. M. Soares and H. Zanin. Polyacrylonitrile and activated carbon composite for electric double layer capacitors, SAE International, 2018-36-0310 (2018).

C. G. M. Real, R. Vicentini, W. G. Nunes, O. Vilas Boas, L. H. Costa, D. M. Soares and H. Zanin. Electric double layer capacitors prepared with polyvinyl alcohol and multi-walled carbon nanotubes,SAE International, 2018-36-0313 (2018).

R. Vicentini, L. H. Costa, W. G. Nunes, O. Vilas Boas, D. M. Soares, T. A. Alves, C. G. M. Real, C. Bueno, A. C. Peterlevitz and H. Zanin. Direct growth of mesoporous carbon on aluminum foil for supercapacitors devices, Journal of Materials Science: Materials in Electronics 29, 10573-10582 (2018).

W. G. Nunes, R. Vicentini, L. M. da Silva, L. H. Costa, T. Tadeu and H. Zanin. Surface and electrochemical properties of radially oriented multiwalled carbon nanotubes grown on stainless steel mesh, Journal of the Electrochemical Society 165, A3684 (2018).

A. L. G. Biancolli, D. Herranz, L. Wang, G. Stehlíková, R. Bance-Soualhi, J. Ponce-González, P. Ocón, E. A. Ticianelli, D. K. Whelligan, J. R. Varcoe and E. I. Santiago. ETFE-based anion-exchange membrane ionomer powders for alkaline membrane fuel cells: a first performance comparison of head-group chemistry, Journal of Materials Chemistry A 6, 24330-24341 (2018).

K. E. A. Batista, J. L. F. Da Silva and M. J. Piotrowski. Ab initio investigation of the role of atomic radius in the structural formation of PtnTM55-n (TM = Y, Zr, Nb, Mo, and Tc) nanoclusters, The Journal of Physical Chemistry C 122, 7444–7454 (2018). 

J. Wessing, C. Ganesamoorthy, S. Kahlal, R. Marchal, C. Gemel, O. Cador, A. C. H. Da Silva, J. L. F. Da Silva, J.-Y. Saillard and R. A. Fischer. The Mackay-type cluster [Cu43Al12](Cp*)12: open-shell 67-electron superatom with emerging metal-like electronic structure, Angewandte Chemie International Edition 57, 14630–14634 (2018).

L. Zibordi-Besse, Y. Seminovski, I. Rosalino, D. Guedes-Sobrinho and J. L. F. Da Silva. Physical and chemical properties of unsupported (MO2)n clusters for M = Ti, Zr, or Ce and n = 1 −15: a density functional theory study combined with the tree-growth scheme and euclidean similarity distance algorithm, The Journal of Physical Chemistry C 122, 27702–27712 (2018).

J. Mucelini, R. Costa-Amaral, Y. Seminovski and J. L. F. Da Silva. Ab initio inves- tigation of the formation of ZrO2-like structures upon the adsorption of Zrn on the CeO2(111) surface, The Journal of Chemical Physics 149, 244702 (2018).

R. Besse, N. A. M. S. Caturello, C. M. O. Bastos, D. Guedes-Sobrinho, M. P. Lima, G. M.  Sipahi and J. L. F. Da Silva. Size-induced phase evolution of MoSe2 nanoflakes revealed by density functional theory, The Journal of Physical Chemistry C 122, 20483–20488 (2018).

D. Meneses-Gustin, L. Cabral, M. P. Lima, and J. L. F. Da Silva, E. Margapoti, S. E. Ulloa, G. E. Marques, V. Lopez-Richard. Photomodulation of transport in monolayer dichalcogenides, Physical Review B 98, 241403(R) (2018).

N. A. M. S. Caturello, R. Besse,  A. C. H. Da Silva,  D. Guedes-Sobrinho,  M. P. Lima and J. L. F. Da Silva. Ab initio investigation of atomistic insights into the nanoflake formation of transition-metal dichalcogenides: the examples of MoS2, MoSe2, and MoTe2, The Journal of Physical Chemistry C 122, 27059–27069 (2018).

L. Cabral, F. P. Sabino, M. P. Lima, G. E. Marques, V. Lopez-Richard and J. L. F.  Da Silva. Azobenzene adsorption on the MoS2(0001) surface: a density functional investigation within van der Waals corrections, The Journal of Physical Chemistry C 122, 18895–18901 (2018).

A. J. P. Neto and E. E. Fileti. Differential capacitance and energetic of the electrical double layer of graphene oxide supercapacitors: impact of the oxidation degree, The Journal of Physical Chemistry C 122, 21824–21832 (2018).

G. Colherinhas, T. Malaspina and E. E. Fileti. Storing energy in biodegradable electrochemical supercapacitors, ACS Omega 3, 13869–13875 (2018).

V. V. Chaban, N. A. Andreevab and E. E. Fileti. Graphene/ionic liquid ultracapacitors: does ionic size correlate with energy storage performance?, New Journal of Physics 42, 18409–18417 (2018).

A. B. Almeida, N. Giovambattista, S. V. Buldyrev and A. M. Alencar. Validation of capillarity theory at the nanometer scale. II: stability and rupture of water capillary bridges in contact with hydrophobic and hydrophilic surfaces, The Journal of Physical Chemistry C 122, 1556–1569 (2018).


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