Scientific Papers



N.A.M.S.Caturello, R.Besse, J.F.R.V.Silveira, M.P.Lima, and J.L.F.DaSilva. The Role of Edges in the Binding Mechanism of Au4 Clusters on MoSe2 Nanoflakes: Insights from Density Functional Theory Calculations. Physica E: Low-dimensional Systems and Nanostructures. 2021. 126, 114472.

P. C. D. Mendes, L. G. Verga, and J. L. F. Da Silva. The Role of Alloyinginthe Activation ofCO2 on 55-atomPt-based Nanoalloys: Na Abinitio Investigation within vanderWaals Corrections. Physical Chemistry Chemical Physics. 2021. 6029-6041.

J. F. R. V. Silveira, R. Besse, and J. L. F. Da Silva. The Role of Stacking Order in the Electronic and Optical Properties of Graphene – Transition-metal Dichalcogenides Tetralayer van der Waals Heterostructures,. ACS Appl. Electron. Mater. 2021. 3, 4, 1671–1680

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: Journal of Chemical Information and Modeling. 2021. 61, 3, 1125–1135.

Priscilla Felício-Sousa, Karla F. Andriani,and Juarez 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. 2021. 23, 8739-8751.

Lucas G. Verga, Paulo C. D. Mendes, Vivianne K. Ocampo-Restrepo, and Juarez L. F. Da Silva. “The Role of Site Coordination on the CO2 Electro-reduction Pathway on Stepped and Defected Copper Surfaces”. Catalysis Science & Technology. 2021.

Krys E. A. Batista, Marinalva D. Soares, Marcos G. Quiles, Maur´ıcio J. Piotrowski, and Juarez L. F. Da Silva. Energy Decomposition to Access the Stability Changes Induced by CO Adsorption on Transition-metal 13-atom Clusters. Journal: Journal of Chemical Information and Modeling. 2021. XXX.

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 Appl. Energy Mater. 2021. 4, 4, 3265–3278.

A.A.A. da Silva, M.C. Steil, F.N. Tabuti, R.C. Rabelo-Neto, F.B. Noronha, L.V. Mattos, F.C. Fonseca. The role of the ceria dopant on Ni/doped-ceria anodic layer cermets for direct ethanol solid oxide fuel cell. i n t e r n a t i o n a l journal o f hydrogen energy. 2021. Vol 46 / 4309.

Rodolfo M. Antoniassi, Jhon Quiroz, Eduardo C. M. Barbosa, Luanna S. Parreira, Roberta A. Isidoro, Estevam V. Spinacé, Julio C. M. Silva and Pedro. H. C. Camargo. Improving the Electrocatalytic Activities and CO Tolerance of Pt NPs by Incorporating TiO2 Nanocubes onto Carbon Supports. ChemCatChem 2021, 13, 1–10. 2021. Vol 13 / 1.

Júlio Nandenha, Carlos Eduardo Domingues Ramos, Sirlane G. da Silva, Rodrigo Fernando Brambilla de Souza, Eric Hossein Fontes, Cristiane Angélica Ottoni and Almir Oliveira Neto. Borohydride Reduction Method for PdIn/C Electrocatalusts Synthesis towards Glycerol Electrooxidation under Alkaline Condition. Electroanalysis 2021, 33, 1-7. 2021. Vol 33 / 1.

Rodolfo M.Antoniassi, Arthur P.Machado, Ana Rita N.Paiva, Carla M.S.Queiroz, Jorge M.Vaz, Estevam V.Spinacé, Julio Cesar M.Silva, EduardoCarmine, Pedro H.C.Camargo, Roberto M.Torresi. One-Step synthesis of PtFe/CeO2 catalyst for the CO-Preferential oxidation reaction at low temperatures. International Journal of Hydrogen Energy. 2021. Vol 46 / Issue 34 / 17751.

R Vicentini, L. M. da Silva, Debora V. Franco, W. G. Nunes, Juliana Fiates, G. Doubek, Luís F. M. Franco, Renato G. Freitas, Cristiano Fantini, Hudson Zanin. Raman probing carbon & aqueous electrolytes interfaces and molecular dynamics simulations towards understanding electrochemical properties under polarization conditions in supercapacitors. Journal of Energy Chemistry. 2021. Volume 54, March 2021, Pages 53-62.

BRITO, JULIANA F. DE ; CORRADINI, PATRICIA G. ; ZANONI, MARIA VALNICE B. ; MARKEN, FRANK ; Mascaro, Lucia . The influence of metallic Bi in BiVO4 semiconductor for artificial photosynthesis. JOURNAL OF ALLOYS AND COMPOUNDS. 2021. v. 851, p. 156912,.

E BRITO, JULIANA FERREIRA ; Mascaro, Lucia Helena. Enhancement of photocurrent response for self-ordered Nb2O5 nanotubes synthesized at room temperature. JOURNAL OF MATERIALS SCIENCE. 2021. 56, 2088.

GONÇALVES, R. ; PAIVA, R.S. ; LIMA, T.M. ; PAIXÃO, M.W. ; Pereira, E.C.. Carbon Nitride/Polypyrrole composite supercapacitor: boosting performance and stability. Electrochimica Acta. 2021. v.368 p.137570.

Nickson Perini, Cristian Hessel, José L. Bott-Neto, Cléo T. G. V. M. T. Pires, Pablo S. Fernandez & Elton Sitta. Photoelectrochemical oxidation of glycerol on hematite: thermal effects, in situ FTIR and long-term HPLC product analysis. Journal of Solid State Electrochemistry. 2021.

RENDA, C.G. ; GOULART, L.A. ; FERNANDES, C.H.M. ; Mascaro, L.H. ; DE AQUINO, J.M. ; BERTHOLDO, R.. Novel onion-like carbon structures modified with iron oxide as photocatalysts for the degradation of persistent pollutants. JOURNAL OF ENVIRONMENTAL CHEMICAL ENGINEERING. 2021. v. 9, p. 104934,.

Sirlon F.Blaskievicz;Lucia Helena Mascaro;Yuanzhu Zhao;Frank Marken. Semiconductor photoelectroanalysis and photobioelectroanalysis: A perspective. TrAC Trends in Analytical Chemistry. 2021. Volume 135,116154.

Rafael A. Vicente, Itamar T. Neckel, Subramanian K. R. S. Sankaranarayanan, José Solla-Gullon, and Pablo S. Fernández. Bragg Coherent Diffraction Imaging for In Situ Studies in Electrocatalysis. ACS NANO. 2021. ACS Nano 2021, XXXX.

Marcelo Assis, Luiz Gustavo P. Simoes, Guilherme C. Tremiliosi, Dyovani Coelho, Daniel T. Minozzi, Renato I. Santos, Daiane C. B. Vilela, Jeziel Rodrigues do Santos, Lara Kelly Ribeiro, Ieda Lucia Viana Rosa, Lucia Helena Mascaro, Juan Andrés and Elson Longo. SiO2-Ag Composite as a Highly Virucidal Material: A Roadmap that Rapidly Eliminates SARS-CoV-2. Nano Materials. 2021. 2021, 11(3), 638.

Eduardo Parmaa, Laura Menezesa, Sidnei A. Baldinb e Raphael Nagao. DESENVOLVIMENTO DE SOFTWARE E INTERFACE PARA O CONTROLE POR RETROALIMENTAÇÃO ATRASADA EM SISTEMAS ELETROQUÍMICOS. Quimica Nova. 2021. Vol. XY, No. 00, 1-5, 200_.

Bianca Pedroso Silva Santos, Allan Bastos Lima, Francineide Lopes de Araújo, Isabela Custódio Mota, Arthur de Castro Ribeiro, Ana Flávia Nogueira, José Geraldo de Melo Furtado, Fabio da Costa Garcia Filho, Maria de Fátima Vieira Marques, Sergio Neves Monteiro. Synthesis of novel low bandgap random and block terpolymers with improved performance in organic solar cells. Journal of Materials Research and Technology. 2021. Volume 10, January–February 2021, Pages 51-65.

Yulu He, Imane Abdellaoui, M. Abdel-Shakour, Towhid Hossain Chowdhury, Muhammad Akmal Kamarudin, Ana Flávia Nogueira, Qing Shen, Shuzi Hayase, Ashraful Islam and Takeaki Sakurai. Study of open circuit voltage loss mechanism in perovskite solar cells. Japanese Journal of Applied Physics. 2021. Yulu He et al 2021 Jpn. J. Appl. Phys. 60 SBBF13.

AndreiaMorais, Douglas R.Bernardo, José C.Germino, Ana F.Nogueira, Jilian N.Freitas. Photo and electroluminescence of a phenylene vinylene conjugated polymer containing bipirydine units and chelated europium complex. Journal of Luminescence. 2021. Volume 230, February 2021, 117764.

Johannes Kirschner, Anderson H. A. Gomes,Ricardo R. T. Marinho, Olle Björneholm, Hans Ågren, Vincenzo Carravetta, Niklas Ottosson, Arnaldo Naves de Brito and Huib J. Bakkera. The molecular structure of the surface of water ethanol mixtures. Physical Chemistry Chemical Physics. 2021. Phys. Chem. Chem. Phys., 2021, Advance Article.

Adriano S. Marques, Roberto M. Faria, Jilian N. Freitas, and Ana F. Nogueira. Low-Temperature Blade-Coated Perovskite Solar Cells. Industrial & Engineering Chemistry Research Publication Date:May 3, 2021. 2021. Eng. Chem. Res. 2021, XXXX, XXX, XXX-XXX Publication Date:May 3, 2021.




R. L. H. Freire, J. L. F. Da Silva, and Marcelo O. Orlandi. Ab initio investigation of the role of charge transfer in the adsorption properties of H 2, N 2, O 2, CO, NO, CO 2, NO 2, and CH 4 on the van der Waals layered Sn 3 O 4 semiconductor. Physical Review Materials. 2020. 4 , 104002

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. 2020. 364, 137181.

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. 2020. 124, 9854-9866.

Alexandre C. R. Gomes, Tiago M. de Souza, Juarez L. F. Da Silva, and Breno R. L. Galvao. An ab initio investigation of the adsorption properties of water on bi-nary AlSi clusters. Physical Chemistry Chemical Physics. 2020. 22, 24669-24676.

Gabriel A. Pinheiro, Juarez L. F. Da Silva, Marinalva D. Soares, and Marcos G. Quiles. A Graph-based Clustering Analysis of the QM9 Dataset via SMILES Descriptors. Computational Science and Its Applications – ICCSA 2020- Part/ Lecture Notes in Computer Science LNCS. New York: Springer, 2020. 2020. 421-433.

Tuanan C. Lourenço, Mahsa Ebadi, Daniel Brandell, Juarez L. F. Da Silva, and Luciano T. Costa∗. Interfacial Structures in Ionic Liquid Based Ternary Electrolytes for Lithium-Metal Batteries: a Molecular Dynamics Study. The Journal of Physical Chemistry B. 2020. 124, 9648-9657.

M. S. Ozório, W. X. C. Oliveira, J. F. R. V. Silveira, A. F. Nogueira, and J. L. F. Da Silva,. Experimental and Theoretical Investigation of Novel Low Dimensional Lead-Free Bis-muth Based Perovskites,. Materials Advances. 2020. 1, 3439-3448.

Naidel A. M. S. Caturello, Julian F. R. V. Silveira, and Juarez L. F. Da Silva∗. “Ab initio Insights into the Stabilization and Binding Mechanisms of MoS2 Nanoflakes Supported on Graphene”. Physical Chemistry Chemical Physics. 2020. 22, 26865-26875.

Mailde S. Ozório, Srikanth Malladi, Rafael Besse, and Juarez L. F. Da Silva. “The Role of A-Cations in the Polymorphic Stability and Optoelectronic Properties of ASnI3 Perovskites”. Physical Chemistry Chemical Physics. 2020. 23, 2286-2297.

Andrezza S. Ramos, Monique Carolina L. Santos, Camila M. Godoi, Almir Oliveira NeAndrezza S. Ramos, Monique Carolina L. Santos, Camila M. Godoi, Almir Oliveira Neto and Rodrigo Fernando B. De Souza. Obtaining C2 and C3 Products from Methane Using Pd/C as Anode in a Solid Fuel Cell-type Electrolyte Reactor. ChemCatChem 2020, 12, 4517–4521. 2020. Vol 12 / 4517.

Catarine Santos Lopes Alencar, Ana Rita Noborikawa Paiva, Julio Cesar Martins da Silva, Jorge Moreira Vaz, Estevam Vitorio Spinacé. One-Step Synthesis of AuCu/TiO2 Catalysts for CO Preferential Oxidation. Materials Research. 2020; 23(5): e20200181. 2020. Vol 23 / 1.

C. M. Godoi, M. C. L. Santos, A. J. Silva, T. L. Tagomori, A. S. Ramos, R. F. B. de Souza, A. Oliveira 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 (2021) 47:743–757. 2020. Vol 47 / 743

E.H. Fontes, C.E.D. Ramos, C.A. Ottoni, R.F.B. de Souza, E. Antolini, A.O. Neto. Glycerol dehydrogenation steps on Au/C surface in alkaline medium: An in-situ ATR-FTIR approach. Renewable Energy 167 (2021) 954e959. 2020. Vol 167 / 954.

Willian G. Nunes, Bruno G. A. Freitas, Renato M. Beraldo, Rubens Maciel Filho, Leonardo M. Da Silva & Hudson Zanin. A rational experimental approach to identify correctly the working voltage window of aqueous-based supercapacitors. Nature Scientific Reports. 2020. 10 | 1-9.

Germino, J. C.; Szostak, R.; Motti, S.G.; Moral, R. F.; Marchezi, P. E.; Seleghini, H. S.; Bonato, L. G.; Araujo, F. L. de; Atvars, T. D. Z.; Herz, L. M.; Fenning, D.; Hagfeldt, A.; and Nogueira, A.F. Postpassivation of Multication Perovskite with Rubidium Butyrate. ACS Photonics. 2020. 7, 8, 2282–2291.

Bott-Neto, J. L.; Rodrigues, M. V.F.; Silva, M.C.; Carneiro-Neto, E. B.; Wosiak, G.; Mauricio, J.C.; Pereira, E.C.; Figueroa, S. J.A.; Fernández, P.S.. Versatile Spectroelectrochemical cell for in situ experiments: development, applications and electrochemical behavior. ChemElectroChem. 2020. Volume7, Issue21 November 2, 2020 Pages 4306-4313.

Lima, C. C.; Rodrigues, M. V. F. ; Neto, A. F. M. ; Zanata, C. R.; Pires, C. T. G. V. M. T.; Souza, L.; Solla-Gullón, J.; and Fernández, P.S.. 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 Volume 279, 15 December 2020, 119369. 2020. Volume 279, 119369.

Robson R. Guimaraes, Josue M. Gonçalves, Olle Björneholm, C. Moyses Araujo, Arnaldo Naves de Brito and Koiti Araki. Single-Atom Electrocatalysts forWater Splitting. Methods for Electrocatalysis. 2020. pp 67-111.

G.V. Soffiati, José L. Bott-Neto, Victor Y. Yukuhiro, Cléo Thomás Cléo T.G.V.M.T. Pires, Carlos C. Lima, Cinthia R. Zanata, Yuvraj Y. Birdja, Marc T.M. Koper, Miguel A. San-Miguel, Pablo S. Fernández. Electrooxidation of C4 Polyols on Platinum Single-Crystals: A Computational and Electrochemical Study. J. Phys. Chem. C. 2020. 124, 27, 14745–14751.

Maria R. Pinto, Guilherme B. Pereira, Adriana C. Queiroz, and Raphael Nagao. Influence of the Ligands in Cu(II) Complexes on the Oscillatory Electrodeposition of Cu/Cu2O. J. Phys. Chem. C. 2020. 124, 23, 12559–12568.

Rafael A Vicente, Guilherme H Oliveira, Pablo S Fernández, Rene A Nome. Low-frequency stimulated Raman spectroscopy measurements at electrochemical interfaces. Proc. SPIE. 2020. VIII, 114970C.

Mauricio A. Melo, Higor A. Centurion, Thalles T. A. Lucas, Dereck N. F. Muche, Flavio L. Souza, and Renato V. Goncalves. Pseudobrookite Fe2TiO5 Nanoparticles Loaded with Earth-Abundant – Nanosized NiO and Co3O4 Cocatalysts for Photocatalytic O2 – Evolution via Solar Water Splitting. ACS Appl. Nano Mater. 2020. 3, 9, 9303–9317.

Costa, M.B.; Lucas, F.W.S. and Mascaro, L.H.. Improvement of electrodeposited Sb2Se3 thin film photoelectroactivity by cobalt grain boundary modification. J. Mater. Chem. A,. 2020. Vol 8, 13742-13753.

Carminati, S.A.;Silva, B.L.; Bott-Neto, J.L.; Melo, M.A. ;Galante, M.T.; Ferna?ndez, P.F.; Longo, C.; Bonacin, J.A. and Nogueira, A.F.. Hematite Nanorods Photoanodes Decorated by Cobalt 2 Hexacyanoferrate: The Role of Mixed Oxidized States on the 3 Enhancement of Photoelectrochemical Performance. ACS Applied Energy Materials. 2020. 3, 10, 10097–10107.

De Souza, M. B. C.; Yukuhiro, V. Y.; Vicente, R.A.; Pires, C. T. G.; Bott-Neto, J. L.; Fernández, P. S.. Bi-modified Pt Electrodes toward Glycerol Electrooxidation in Alkaline Solution: Effects on Activity and Selectivity. ACS Catal. 2020. 10, 3, 2131–2137.

Bedin, K.C. ; Freitas, A.L.M. ; Tofanello, A.; Rodríguez-Gutiérrez, I.; Souza, F.L.. Revealing the synergy of Sn insertion in hematite for next-generation solar water splitting nanoceramics. Int. J. of Ceramic Eng. & Science. 2020. Volume2, Issue 5 September 2020 Pages 204-227.

Magno B. CostaMagno B. Costa Costa, M.B.; Lucas, F.W.S.; Medina, M. and Mascaro, L.H.. 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. 2020. 3, 10, 9799–9808.

Beal, R.E. ;Hagström, N.Z.;Barrier, J.;Parker, A. G.;Prasanna, R.;K.A.;Passarello, D.;Schelhas, L.T.;Brüning, K.;Tassone, C.J.;Steinrück, H.G.;McGehee, M.D.;Toney, M.F.;Nogueira, A.F. Structural Origins of Light-Induced Phase Segregation in Organic-Inorganic Halide Perovskite Photovoltaic Materials. Matter. 2020. Volume 2, Issue 1, Pages 207-219.

Sivakumar,G.;Bernardo, D.R.;Marchezi, P.E.;Nogueira, A.F.. 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. 2020. Volume 240, 122176.

Gabriel Wosiak, Dyovani Coelho, Evaldo B. Carneiro-Neto, Ernesto C. Pereira, e Mauro C. Lopes. Numerical Resolving of Net Faradaic Current in Fast-Scan Cyclic Voltammetry Considering Induced Charging Currents. Analytical Chemistry. 2020. 92, 23, 15412–15419.

Ailton J. Moreira; João OD Malafatti; Tania R. Giraldi; Elaine C. Paris; Ernesto C. Pereira; Vagner Romito de Mendonça; Valmor Roberto Mastelaro; Gian PG Freschi. Prozac® photodegradation mediated by Mn-doped TiO2 nanoparticles: Evaluation of by-products and mechanisms proposal. J. Eenvironmental Chem. Eng. 2020. Volume 8, Edição 6,.

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. 2020. Volume 360, 10 November 2020, 136986.

Miguel Tayar Galante; Patrícia Vasconcelos Barbosa Santiago; Victor Yoiti Yukuhiro; Leonardo Alexandre da Silva; Natalia Reis; Cleo Teixeira Pires; Nadia Guerra Macedo; Luelc Souza da Costa; Pablo Sebastián Fernández; Claudia Longo. Aminopolysiloxane as Cu2O photocathode overlayer: photocorrosion inhibitor and low overpotential CO2?to?formate selectivity promoter. ChemCatChem. 2020. First published: 24 November 2020.

SANTOS, HUGO LEANDRO SOUSA ; CORRADINI, PATRICIA GON ; MEDINA, MARINA, Mascaro, Lucia Helena. Effect of copper addition on cobalt-molybdenum electrodeposited coatings for the hydrogen evolution reaction in alkaline medium. INTERNATIONAL JOURNAL OF HYDROGEN ENERGY. 2020.

Osbel Almora, Derya Baran, Guillermo C. Bazan, Christian Berger, Carlos I. Cabrera, Kylie R. Catchpole, Sule Erten-Ela, Fei Guo, Jens Hauch, Anita W. Y. Ho-Baillie, T. Jesper Jacobsson, Rene A. J. Janssen, Thomas Kirchartz, Nikos Kopidakis, Yongfang Li, Maria A. Loi, Richard R. Lunt, Xavier Mathew, Michael D. McGehee, Jie Min, David B. Mitzi, Mohammad K. Nazeeruddin, Jenny Nelson, Ana F. Nogueira, Ulrich W. Paetzold, Nam-Gyu Park, Barry P. Rand, Uwe Rau, Henry J. Snaith, Eva Unger, Lídice Vaillant-Roca, Hin-Lap Yip, and Christoph J. Brabec. Device Performance of Emerging Photovoltaic Materials (Version 1). Advanced Energy Materials. 2020. First published: 04 December 2020.

SILVA, CAMILA DAIANE ; CORRADINI, PATRICIA GON ; DEL COLLE, VINICIUS ; Mascaro, Lucia Helena ; BARROS DE LIMA, FABIO HENRIQUE ; Pereira, Ernesto Chaves. Pt/Rh/Pt and Pt/Ru/Pt multilayers for the electrochemical oxidation of methanol and ethanol. Electrochimica Acta. 2020. v. 354, p.136674.

Rodrigo Szostak, Sandy Sanchez, Paulo E. Marchezim Adriano S. Marques, Jeann C. Silva, Matheus S. Holanda, Anders Hagfeldt, Hélio C. N. Tolentino, Ana F. Nogueira. Revealing the Perovskite Film Formation Using the Gas Quenching Method by In Situ GIWAXS: Morphology, Properties, and Device Performance. Advanced Functional Materials. 2020. Volume31, Issue4 January 22, 2021 2007473.

Khenkin, M. V.; Katz, E. A.; Abate, A.; Bardizza, G.; Berry, J. J.; Brabec, C.; Brunetti, F.; Bulović, V.; Burlingame, Q.; Di Carlo, A.; Nogueira, A. F.; Cantu, M. L. Consensus Statement for Stability Assessment and Reporting for Perovskite Photovoltaics Based on ISOS Procedures. Nat. Energy 2020, 5 (1), 35–49.

Muche, D. N. F.; Carminati, S. A.; Nogueira, A. F.; Souza, F. L. Engineering Interfacial Modification on Nanocrystalline Hematite Photoanodes: A Close Look into the Efficiency Parameters. Sol. Energy Mater. Sol. Cells 2020, 208 (October 2019), 110377.

Lucas, T. T. A.; Melo, M. A.; Freitas, A. L. M.; Souza, F. L.; Gonçalves, R. V. Enhancing the Solar Water Splitting Activity of TiO2 Nanotube-Array Photoanode by Surface Coating with La-Doped SrTiO3. Sol. Energy Mater. Sol. Cells 2020, 208 (February).

Bedin, Karen C., Muche, Dereck N. F.; Melo, Mauricio A.; Freitas, André L.M.; Gonçalves, Renato V.; Souza, Flavio L., Role of Cocatalysts on Hematite Photoanodes for Photoelectrocatalytic Water Splitting: Challenges and Future Perspectives, ChemCatChem, accepted, 2020.

de Araújo, M. A.; Lucas, F. W. S.; Mascaro, L. H. Effect of the Electrodeposition Potential on the Photoelectroactivity of the SnS/Sb2S3 Thin Films. J. Solid State Electrochem. 2020, 24 (2), 389–399.

Santos, H. L. S.; Corradini, P. G.; Jr, M. A. A. A.; Mascaro, L. H. CuO / NiOx Thin Film – Based Photocathodes for Photoelectrochemical Water Splitting. J. Solid State Electrochem. 2020, No. Just Accepted.

Galuppo, C.; Alvarenga, J.; Queiroz, A. C.; Messias, I.; Nagao, R; Abbehausen, C. The Electrosynthesis of Gold(I) Complexes: A One-pot, Clean Method. Electrochem. Commun. 110, 106620 (2020).

Pinto, M. R.; Costa, G. F.; Machado, E. G.; Nagao, R. Self-organization in Electrochemical Synthesis as a Methodology towards New Materials. ChemElectroChem (2020).

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. J. Mater. Chem. A 18 (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. Angewandte Chemie 59, 28, 11501-11509 (2020).

Albertus A. Sutanto, Rodrigo Szostak, Nikita Drigo, Valentin I. E. Queloz, P. E. Marchezi, J. C. Germino, Hélio C. N. Tolentino, Mohammad Khaja Nazeeruddin, Ana Flavia Nogueira, and Giulia Grancini. In Situ Analysis Reveals the Role of 2D Perovskite in Preventing Thermal-Induced Degradation in 2D/3D Perovskite Interfaces. ACS Publications – NanoLetters 20, 5, 3992-3998 (2020).

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

Silva, J.C; Araujo, F.L.; Szostak, R.; Marchezi, P.E.; Moral, R.F.; Freitas, J.N.; Nogueira, A.F. Effect of the incorporation of poly(ethylene oxide) copolymer on the stability of perovskite solar cells. J. Mater. Chem.C (2020).

Santos, Hugo Leandro Sousa; Corradini, Patricia; Medina, Marina; Dias, Jeferson Almeida. NiMo-NiCu Inexpensive Composite with High Activity for Hydrogen Evolution Reaction. ACS Applied Materials & Interfaces 12, 15, 17492-17501 (2020).

Jeferson A. Dias,Marcos A. S. Andrade Jr, Hugo L. S. Santos, Márcio R. Morelli, and Lucia H. Mascaro. Lanthanum-Based Perovskites for Catalytic Oxygen Evolution Reaction. ChemElectroChem (2020).

Moisés A. De Araújo and Lucia H. Mascaro. Plasma Treatment: a Novel Approach to Improve the Photoelectroactivity of Sb2S3 Thin Films to Water Splitting. ChemElectroChem 7, 10, 2325-2329 (2020).

Leticia G. da Trindade, Gabriel Yuji Hata, Josiane Carneiro Souza, Mario R. S. Soares, Edson Roberto Leite, Ernesto C. Pereira, Elson Longo, Tatiana Martelli Mazzo. Preparation and characterization of hematite nanoparticles-decorated zinc oxide particles (ZnO/Fe2O3) as photoelectrodes for solar cell applications. J Mater Sci 55, 2923-2936 (2020).

Silva, J.C; Araujo, F.L.; Szostak, R.; Marchezi, P.E.; Moral, R.F.; Freitas, J.N.; Nogueira, A.F. Effect of the incorporation of poly(ethylene oxide) copolymer on the stability of perovskite solar cells. J. Mater. Chem.C (2020).

M.B. Costa, M. Medina, M.A.S. Andrade Jr., D. Coelho, L.H. Mascaro Transition Metal Chalcogenides for Photoelectrochemical Water Splitting  Materials Research Foundations, Vol. 71, pp 1-42, 2020

Dyovani Coelho, João Pedro R.S. Gaudêncio, Saulo A. Carminati, Francisco W.P. Ribeiro; Ana F. Nogueira, Lucia H Mascaro Bi electrodeposition on WO3 photoanode to improve the photoactivity of the WO3/BiVO4 heterostructure to water splitting Chemical Engineering Journal, Volume 399, 1 November 2020, 125836

WG Nunes, BM Pires, FER De Oliveira, AMP de Marque, LF Cremasco, R Vicentini, G Doubek, LM da Silva, HG 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

DAC da Silva, AJP Neto, AM Pascon, EE Fileti, LRC Fonseca, HG Zanin, Exploring doped or vacancy-modified graphene-based electrodes for applications in asymmetric supercapacitors, Physical Chemistry Chemical Physics 22 (7), 3906-3913

Bruno Morandi Pires, Willian Gonçalves Nunes, Bruno Guilherme Freitas, Francisca Elenice Oliveira, Vera Katic, Cristiane Barbieri Rodella, Leonardo Morais Da Silva, Hudson Zanin Characterization of porous cobalt hexacyanoferrate and activated carbon electrodes under dynamic polarization conditions in a sodium-ion pseudocapacitor Journal of Energy Chemistry Volume 54, March 2021, Pages 53-62

Willian G. Nunes, Rafael Vicentini, Bruno G.A. Freitas, Francisca E.R. Oliveira, Aline M. Pascon Marque, Rubens Maciel Filho, Gustavo Doubek, Leonardo M. Da Silva, Hudson Zanin. Pseudo-capacitive behavior of multi-walled carbon nanotubes decorated with nickel and manganese (hydr)oxides nanoparticles Journal of Energy Storage. Volume 31, October 2020, 101583

Juliane Fiates, Yong Zhang, Luís F. M. Franco, Edward J. Maginn, Gustavo Doubek  Impact of anion shape on Li+ solvation and on transport properties for lithium–air batteries: a molecular dynamics study† Phys. Chem. Chem. Phys., 2020,22, 15842-15852

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, 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 Volume 27, May 2020, Pages 555-590.

DE CARMARGO, V. F.; FONTES, E. H.; NANDENHA, J.; DE SOUZA, R. F. B.; NETO, A. O. High activity of Pt-Rh supported on C-ITO for ethanol oxidation in alkaline medium. RESEARCH ON CHEMICAL INTERMEDIATES, v. 46, n. 2, p. 1555-1570, FEB 2020

TINTI, VICTOR B.; MARANI, DEBORA; FERLAUTO, ANDRE S.; FONSECA, FABIO C.; ESPOSITO, VINCENZO; DE FLORIO, DANIEL Z. Exsolution of Nickel Nanoparticles from Mixed-Valence Metal Oxides: A Quantitative Evaluation by Magnetic Measurements. PARTICLE & PARTICLE SYSTEMS CHARACTERIZATION, v. 37, n. 2 JAN 2020.

Felipe de Moura Souza, Rodrigo Fernando Brambilla de Souza, Bruno Lemos Batista, Mauro Coelho dos Santos, Fabio Coral Fonseca, Almir Oliveira Neto, Julio 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).

Sabrina.G.M.Carvalho, Eliana Navarro S. Muccillo, F.M.B. Marques, Reginaldo Muccillo. Electric field-assisted sintering (gadolinia-doped ceria/alkali salts) composite membranes. Materialia, 11, 100679 (2020).

Monique C. L. Santos, C.M. Godoy, H.S. Kang, Rodrigo Fernando Brambilla de Souza, Andrezza S. Ramos, Ermete Antolini, Almir Oliveira 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).

Luis M. S. Garcia , Sanil Rajak, Khaoula Chair, Camila M. Godoy, Araceli Jardim Silva, Paulo V. R. Gomes, Edgar Aparecido Sanches, Andrezza S. Ramos, Rodrigo F. B. De Souza, Adam Duong, and Almir 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 CS Omega 2020, 5, 26, 16003–16009

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 (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). 

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). 

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). 

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).

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. Fischera. Contrasting Structure and Bonding of a Copper Rich and a Zinc Rich Intermetallic Cu/Zn Cluster. Inorganic Chemistry 59, 13, 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. Fuel 275, 117790 (2020).

Eduardo Dias Vicentini, Ana P. de Lima Batista and  Antonio G. Sampaio de Oliveira-Filho Computational mechanistic investigation of the Fe + CO2 → FeO + CO reaction Phys. Chem. Chem. Phys., 2020,22, 16943-16948

Ana Paula de Lima Batista, Antonio G. S. de Oliveira-Filho & Ataualpa A. C. Braga Probing N-heterocyclic olefin as ancillary ligand in scandium-mediated CO2 to CO conversion Theoretical Chemistry Accounts volume 139, Article number: 42 (2020)

Rafael Costa-Amaral, Ahmad Forhat, Naidel A. M. S. Caturello, Juarez L. F. Da Silva Unveiling the adsorption properties of 3d, 4d, and 5d metal adatoms on the MoS2 monolayer: A DFT-D3 investigation Surface Science Volume 701, November 2020, 121700

L. Cabrala, Victor Lopez-Richard, Juarez L.F. Da Silva, G.E. Marques, Matheus  P. Lima, Y.J. Onofre, M.D. Teodoro, Godoy Insights into the nature of optically active defects of ZnO Journal of Luminescence Volume 227, November 2020, 117536

Raquel C. Bezerra,  Paulo C. D. Mendes,  Raimundo R. Passos  and  Juarez 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  Phys. Chem. Chem. Phys., 2020,22, 17646-17658

Mailde S. Ozório, Karla F. Andriani and  Juarez L. F. Da Silva A hybrid-DFT investigation of the Ce oxidation state upon adsorption of F, Na, Ni, Pd and Pt on the (CeO2)6 cluster Phys. Chem. Chem. Phys., 2020,22, 14099-14108

Henrique M. Cezar, Sylvio Canuto  and Kaline Coutinho DICE: A Monte Carlo Code for Molecular Simulation Including the Configurational Bias Monte Carlo Method J. Chem. Inf. Model. 2020, 60, 7, 3472–3488

Paulo C. D. Mendes,  Vivianne K. Ocampo-Restrepo and  Juarez L. F. Da Silva Ab initio investigation of quantum size effects on the adsorption of CO2, CO, H2O, and H2 on transition-metal particles Phys. Chem. Chem. Phys., 2020,22, 8998-9008

 Matheus Paes Lima, Rafael Besse  and Juarez 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 –  Accepted Manuscript online 5 August 2020

Julian F. R. V. Silveira and Juarez L. F. Da Silva Mixed Halide Lead-free Double Perovskite Alloys for Band Gap Engineering  ACS Appl. Energy Mater. 2020

Abner Massari Sampaio and Leonardo José Amaral Siqueira Ether-Functionalized Sulfonium Ionic Liquid and Its Binary Mixtures with Acetonitrile as Electrolyte for Electrochemical Double Layer Capacitors: A Molecular Dynamics Study  J. Phys. Chem. B 2020, 124, 30, 6679–6689

Malladi Srikanth, Mailde S. Ozório and Juarez L. F. Da Silva Optical and dielectric properties of lead perovskite and iodoplumbate complexes: an ab initio study  Phys. Chem. Chem. Phys., 2020, Advance Article.




Jose Luis Silva, Isaak Unger, Tiago Araujo Matias, Leandro Rezende Franco, Giane Damas,Luciano T. Costa, Kalil C. F. Toledo, Tulio C. R. Rocha, Arnaldo Naves de Brito, Clara-Magdalena Saak, Kaline Coutinho, Koiti Araki, Olle Bjo¨rneholm, Barbara Brena, and C. Moyses Araujo. X-ray Photoelectron Fingerprints of High-Valence Ruthenium-Oxo Complexes along the Oxidation Reaction Pathway in an Aqueous Environment. J. Phys. Chem. Lett.. 2019. 10, 24, 7636–7643.

GH Oliveira, RA Nome. Integrating ultrafast and stochastic dynamics studies of Brownian motion in molecular systems and colloidal particles. Current opinion in colloid & interface science. 2019. Volume 44, Pages 208-219.

S. A. Carminati, A. do N. Barbosa, A. L. M. de Freitas, F. L. Freire Jr., 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. V. M. T. Pires, W. Cheuquepán, J. L. Bott Neto, J. Solla-Gullon, P. S. Fernandez, Bi-modified Pt electrodes towards 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 CuGaS 2 Photovoltaic Thin Film, ChemElectroChem 6, 1-5 (2019).

Magno B. Costa, Francisco W. Lucas, Lúcia H. Mascaro, Systematic studies of the electrodeposition conditions effect on Sb2Se3 thin film properties” ChemElectroChem, 6, 2937 (2019);

Szostak, R.; Marchezi, P. E.; Marques, A. dos S.; da Silva, J. C.; de Holanda, M. S.; Soares, M. M.; Tolentino, H. C. N.; Nogueira, A. F.  Exploring the Formation of Formamidinium-Based Hybrid Perovskites by Antisolvent Methods: In Situ GIWAXS Measurements during Spin Coating”, Sustain. Energy Fuels, 3 (2019) 2287-2297;

de Holanda, M. S.; Szostak, R.; Marchezi, P. E.; Duarte, L. G. T. A.; Germino, J. C.; Atvars, T. D. Z.; Nogueira, A. F, In Situ 2D Perovskite Formation and the Impact of the 2D/3D Structures on Performance and Stability of Perovskite Solar Cells. Solar RRL, 1-10 (2019) 190019;

Szostak, R.; Silva, J. C.; Turren‐Cruz, S.‐H.; Soares, M. M.; Freitas, R. O. Hagfeldt, A.; Tolentino, H. C. N.; Nogueira, A. F., “Nanoscale mapping of chemical composition in organic-inorganic hybrid perovskite films” Science Advances, 5 (10), 2-9 (2019);

Coutinho, N. F.; Cucatti, S.; Merlo, R. B.; Silva Filho, J. M. C.; Villegas, N. F. B.; Alvarez, F.; Nogueira, A. F.; Marques, F. C, The Thermomechanical Properties of Thermally Evaporated Bismuth Triiodide Thin Films, Scientific Reports, 9 (1) (2019) 11785;

Carravetta, V.; de Abreu Gomes, A. H.; Monti, S.; Mocellin, A.; Marinho, R. R. T.; Björneholm, O.; Ågren, H.; Naves de Brito, A. Ph-Dependent X-Ray Photoelectron Chemical Shifts and Surface Distribution of Cysteine in Aqueous Solution”. J. Phys. Chem. B 123 (17) (2019), 3776-3785;

Guilherme H.Oliveira, Miguel T.Galante, Thalyta T. Martins, Leonardo F.L.S. dos Santos, Fernando Ely, Claudia Longo, Renato V. Gonçalves, Sérgio R.Muniz, René A. Nome. “Real time single TiO2 nanoparticle monitoring of the photodegradation of methylene blue”. Solar Energy, 190 (May) (2019) 239-245;

Bianca T. Kitagaki, Maria R. Pinto, Adriana C. Queiroz, Márcia C. Breitkreitz, Federico Rossi and Raphael Nagao. “Multivariate statistical analysis of chemical and electrochemical oscillators for an accurate frequency selection”. Chem. Chem. Phys., 21 (30), (2019) 16423-16434.

Muche, Dereck N. F.; dos Santos, Thayna. G.; Leite, Gabriela P.; Melo-Jr, Maurício A.; Goncalves, Rrenato V.; Souza, Flavio L.; “Tailoring hematite/FTO interfaces: New horizons for spin-coated hematite photoanode targeting water splitting”Materials Letters, 254, (2019) 218-221;

Moral, R. F.; Bonato, L. G.; Germino, J. C.; Coelho Oliveira, W. X.; Kamat, R.; Xu, J.; Tassone, C. J.; Stranks, S. D.; Toney, M. F.; Nogueira, A. F. Synthesis of Polycrystalline Ruddlesden-Popper Organic Lead Halides and Their Growth Dynamics. Chem. Mater. 2019, 31 (22), 9472–9479.

Costa, M. B.; Lucas, F. W. S.; Mascaro, L. H. Electrodeposition Conditions Effect Sb2Se3 Thin-Film Properties. ChemElectroChem 2019, 6 (11), 2937–2944.

Medina, M.; Corradini, P. G.; Mascaro, L. H. Facile One-Step Electrodeposition Fabrication of Amorphous MoS2 Catalysts in Titanium for Hydrogen Evolution Reaction, J. Braz. Chem. Soc. 2019, 30 (10), 2210–2218.

Santos, C.G.P; Machado, E.G.; Kiss, I.Z.; Nagao, R. Investigation of the Oscillatory Electro-dissolution of the Nickel-Iron Alloy. J. Phys. Chem. C 123, 39, 24087-24094 (2019).

Menezes, L.; Parma, E.; Machado E. G.; Nagao, R. Quasiperiodic behavior in the electrodeposition of Cu/Sn multilayers: extraction of activation energies and wavelet analysis. Phys. Chem. Chem. Phys 37 (2019).

Sivakumar, A. Hermsdorff 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).

Liu, Albert; Bonato, Luiz G.; Sessa, Francesco; Aalmeida, Diogo B.; Isele, Erik; Nagamine, Gabriel; Zagonel, Luiz F.; Nogueira, Ana F.; Padilha, Lazaro A.; Cundiff, Steven T. Effect of dimensionality on the optical absorption properties of CsPbI3 perovskite nanocrystals. J. Chem. Phys. 151, 191103 (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 & Engineering B 246, 7-12 (2019).

Camila D. Silva, Patricia G. Corradini, Lucia, H. Mascaro, Sherlan Lemos. Using a multiway chemometric tool in the evaluation of methanol electro-oxidation mechanism. Journal of Electroanalytical Chemistry 855, 113598 (2019).

Maria J. Paulo, Ricardo H.D. Venancio, Renato G. Freitas, Ernesto C. Pereira. 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).

Jiarong Cai, Wei Ma, Liguang Xu, Changlong Hao, Maozhong Sun, Xiaoling Wu, Felippe Mariano Colombari, André Farias de Moura, Mariana Cristina Silva, Evaldo Batista Carneiro-Neto, Ernesto Chaves Pereira, Hua Kuang, and Chuanlai Xu. Self-Assembled Gold Arrays That Allow Rectification by Nanoscale Selectivity. Angew. Chem. Int. Ed. 58, 17418 – 17424 (2019).

H.L.S. Santos, J.A. Dias, M.A.S. Andrade Jr, L.H. Mascaro Transition Metal-Based Electrocatalysts for Oxygen-Evolution Reaction beyond Ni, Co, Fe Materials Research Foundations, Vol. 59, pp 1-36, 2019

Carvalho, V. S. ; Miranda, A. N.; Nunes, W; G.; Costa, L. H.; Pascon, A. M.; Rodella, C. B.; Zanin, H.; Doubek, G.. Radially ordered carbon nanotubes performance for li-o2 batteries: Pre-treatment influence on capacity and discharge products. Catalysis Today, 2019.

R. Vicentini, W. G. Nunes, L. H. Costa, L. M. da Silva, A. Pascon, P. Jackson, G. Doubek, 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, 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, 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, H. Zanin, How to Measure and Calculate Equivalent Series Resistance of Electric Double-Layer Capacitors, Molecules 24 (8), 1452 (2019).

R. Vicentini, W. G. Nunes, L. H. Costa, A. Pascon, L. M. da Silva, M. Baldan, H. Zanin, Environmentally friendly functionalization of porous carbon electrodes for aqueous-based electrochemical capacitors, IEEE Transactions on Nanotechnology 18, 73-82 (2019).

J. Li, G. Doubek, L. McMillion-Brown, A.D. Taylor, Recent Advances in Metallic Glass Nanostructures: Synthesis Strategies and Electrocatalytic Applications, Advanced Materials 31 (7), 1802120  (2019).

R Vicentini, DM Soares, W Nunes, B Freitas, L Costa, LM Da Silva, 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, WG Nunes, LH da Costa, LM Da Silva, B Freitas, AM Pascon, H Zanin, Multi-walled carbon nanotubes and activated carbon composite material as electrodes for electrochemical capacitors, Journal of Energy Storage, 100738 (2019).

Rafael Vicentini, WillianNunes, Bruno G.A.Freitas, Leonardo M.Da Silva, Davi MarceloSoares, ReinaldoCesar, Cristiane B.Rodella, Hudson Zanin, Niobium pentoxide nanoparticles @ multi-walled carbon nanotubes and activated carbon composite material as electrodes for electrochemical capacitors, Energy Storage Materials ELSEVIER ENSM_2019_660R1

Davi M. Soares, Rafael Vicentini, Alfredo C. Peterlevitz, Cristiane B. Rodella, Leonardo M. da Silva, Hudson Zanin, Tungsten oxide and carbide composite synthesized by hot filament chemical deposition as electrodes in aqueous-based electrochemical capacitors, Journal of Energy Storage, Volume 26, December 2019

NANDENHA, J.; NAGAHAMA, I. H. F.; YAMASHITA, J. Y.; FONTES, E. H.; AYOUB, J. M. S.; DE SOUZA, R. F. B.; FONSECA, F. C.; NETO, A. O. Activation of Methane on PdZn/C Electrocatalysts in an Acidic Electrolyte at Low Temperatures. International Journal of Electrochemical Science, v. 14, n. 12, p. 10819-10834, DEC 2019

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

L. Reis, S.G.M. Carvalho, E.N.S. Muccillo, R. Muccillo, Electrical Behavior of Electric Field-Assisted Pressureless Sintered Ceria-20 mol% Samaria, Ceramics 2 (2019) 385.

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

Lopes, O. Beruski, A. Manthanwar, I. Korkischko, R. Pugliesi, M.A. Stanojev, M.L.G. Andrade, E.N. Pistikopoulos, J. Perez, F.C. Fonseca, J.R. Meneghini, 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 (2019) 113421.

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

Santos Queiroz, C.M. ; Machado, A.P.; Noborikawa Paiva, A.R.; Antoniassi, R.M.; Vaz, J.M.; Spinace, E. V. Active Pt/CeO2 catalysts prepared by an alcohol-reduction process for low-temperature CO-PROX reaction. Materials for Renewable and Sustainable Energy, v. 8, n. 3, SEP 2019.

Nandenha, J.; Piasentin, R. M.; Silva, L. M. G.; Fontes, E. H.; Neto, A. O.; De Souza, R. F. B.. Partial oxidation of methane and generation of electricity using a PEMFCIonics, v. 25, n. 10, p. 5077-5082, OCT 2019.

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 v.91 (2019) p. 1209-1216.

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 v.91 (2019) p. 1193-1199.

C. L. Santos, L. C. Nunes, L. M. G. Silva, A. S. Ramos, F. C. Fonseca, R. F. B. de Souza, A. O. Neto, Direct Alkaline Anion Exchange Membrane Fuel Cell to Converting Methane into Methanol, Chemistry Select v.4 (2019) 11430-11434.

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). 

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).  

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). 

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 Ruthenium Oxo Complexes along the Oxidation Reaction Pathway in an Aqueous Environment, Journal of Physical Chemistry Letters 10, 7636–7643 (2019). 

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, 1–8 (2019). 

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). 

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). 

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). 

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). 

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). 5 

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

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). 

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). 

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). 

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 (2019). 

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). 

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, 7413–7439 (2019). 

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). 

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). 6 

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).


Milli A. Santanna, Wallas T. Menezes, Yuri V. B. Santana, Mateus M. Ferrer, Amanda F. Gouveia, Angelo D. Faceto, Ailton J. Terezo, Adilson J.A. Oliveira, Elson Longo, Rentao G. Freitas, Ernesto C. Pereira, “The effect of TiO2 nanotube morphological engineering and ZnS quantum dots on the water splitting reaction: A theoretical and experimental study”; Int. J. Hydrogen Energy, 43 (14), 6838-6850 (2018)

Goulart, L. A.; Alves, S. A.; Mascaro, L. H. Photoelectrochemical Degradation of Bisphenol A Using Cu Doped WO3 Electrodes. J. Electroanal. Chem. 2019, 839 (September 2018), 123–133.

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

C. G. M. Real, R. Vicentini, W. G. Nunes, O. Vilas Boas, L. H. Costa, D. M. Soares, H. Zanin, Electric double layer capacitors prepared with polyvinyl alcohol and multi-walled carbon nanotubes, SAE Technical Paper 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, 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, H. Zanin, Surface and Electrochemical Properties of Radially Oriented Multiwalled Carbon Nanotubes Grown on Stainless Steel Mesh, Journal of the Electrochemical Society 165 (16), A3684-A3696 (2018).

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

CGM Real, R Vicentini, WG Nunes, OV Boas, TA Alves, DM Soares, H Zanin, Polyacrylonitrile and activated carbon composite for electric double layer capacitors, SAE Technical Paper (2018).

L.G. Biancolli, A.L.G. et al. ETFE-based anion-exchange membrane ionomer powders for alkaline membrane fuel cells: a first performance comparison of head-group chemistry. J. Mater. Chem. A 6 (2018) 24330

K. E. A. Batista, J. L. F. Da Silva, M. J. Piotrowski, Ab Initio Investigation of the Role of Atomic Radius in the Structural Formation of Pt n TM 55–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, R. A. Fischer, The Mackay-Type Cluster [Cu 43 Al 12 ](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, J. L. F. Da Silva, Physical and Chemical Properties of Unsupported (MO 2 ) 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).

L. Cabral, F. P. Sabino, M. P. Lima, G. E. Marques, V. Lopez-Richard, 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).

J. Mucelini, R. Costa-Amaral, Y. Seminovski, J. L. F. Da Silva, Ab initio Investigation of the Formation of ZrO 2 -Like Structures upon the Adsorption of Zr n on the CeO 2 (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, J. L. F. Da Silva, Size-Induced Phase Evolution of MoSe 2 Nanoflakes Revealed by Density Functional Theory, The Journal of Physical Chemistry C 122, 20483-20488 (2018).

D. Meneses-Gustin, L. Cabral, M. P. Lima, 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, J. L. F. Da Silva, Ab Initio Investigation of Atomistic Insights into the Nanoflake Formation of Transition- Metal Dichalcogenides: The Examples of MoS 2 , MoSe 2 , and MoTe 2 , The Journal of Physical Chemistry C 122, 27059-27069 (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, E. E. Fileti, Graphene/Ionic Liquid Ultracapacitors: Does Ionic Size Correlate with Energy Storage Performance?, New Journal of Chemistry 42, 18409-18417 (2018).

A. B. Almeida, N. Giovambattista, S. V. Buldyrev, 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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