Abstract<\/b>
\nComputational insights into iridium-based electrocatalysts for water splitting are presented using density functional theory and the computational hydrogen electrode model. Metallic Ir and its oxides (IrO\u2082 and Ir\u2082O\u2083) were analyzed across different surfaces. IrO\u2082 surfaces show optimal energetics for the oxygen evolution reaction, especially the (100) facet with low overpotential. Metallic Ir and \u03b1-Ir\u2082O\u2083 (0001) are promising for hydrogen evolution. Results highlight how surface structure and electronic properties govern catalytic performance.<\/p>\n
Speaker<\/b>
\nMarionir Macedo Castelo Branco Neto is a Postdoctoral Researcher at the University of S\u00e3o Paulo (USP) in S\u00e3o Carlos. He holds a PhD and a Master\u2019s degree in Mathematical and Computational Modeling from the Federal Center for Technological Education of Minas Gerais (CEFET-MG), specializing in Quantum Chemistry. His doctoral research was selected as the best thesis in the PhD program at CEFET-MG to represent the institution in the 2025 National CAPES Thesis Award. His research focuses on electrochemistry and materials design, using thermodynamic analysis at the atomic scale to optimize industrial electrochemical processes. He has extensive experience modeling reactions central to the energy transition, including NO3RR, NRR, CO2RR, and water splitting, and contributes to interdisciplinary teams by integrating theoretical chemistry with experimental data to accelerate the discovery and development of sustainable chemical technologies.<\/p>\n