First-Principles Study of Pt-Based Bifunctional Oxygen Evolution & Reduction Electrocatalyst: Interplay of Strain and Ligand Effects

We examined the oxygen evolution reaction (OER) and reduction (ORR) of Pt-based Pt3M/Pt nanoalloy catalysts (where M represents a 3d transition metal) for bifunctional electrocatalysts using spin-polarized density functional theory calculations. First, stability catalyst was investigated by calculating bulk formation energy surface separation energy. Using calculated adsorption energies OER/ORR intermediates in modeled catalysts, we predicted overpotentials potential limiting steps each catalyst. The origins enhanced catalytic reactivity caused strain ligand effects are explained separately. In addition, compared to Pt(111), OER ORR activities Pt3Ni/Ptskin with Pt skin layer were increased 13.7% 18.4%, respectively, due effects. It confirmed that compressive key factors improving performance catalysts.