The electrochemical oxidation of water is a key reaction in renewable energy technologies, resulting in the production of either oxygen gas (O2) via the four-electron oxygen evolution reaction (OER) or hydrogen peroxide (H2O2) through the two-electron water oxidation reaction (2e-WOR). While OER is the dominant pathway, it is kinetically hindered. On the other hand, the valuable H2O2 production via 2e-WOR is often limited by poor selectivity. In my research, I employ various computational strategies to optimize the activity, selectivity, and stability of water oxidation reactions by performing density functional theory (DFT)-based thermodynamic and kinetic analyses of the reaction pathways at electrochemical interfaces. I investigate active site properties on graphene-based single- and dual-atom PGM-free catalysts, as well as explicit electrode/electrolyte interactions on IrO2, RuO2, and bicarbonate-adsorbed BiVO4 electrocatalyst systems.
