[P] P217~P230 Materials Chemistry

[P228] Electronic Structure and Oxygen Evolution Reaction Descriptors of Perovskite-type ABO₃ Oxides

○Hirofumi Okuni¹, Syunsuke Yagi², Hidenobu Murata³, Kenta Kimura¹, Hidekazu Ikeno¹ (1. Osaka Metropolitan University, 2. The University of Tokyo, 3. Japan Fine Ceramics Center)

Keywords:

First-principles calculations,catalyst,Oxygen evolution reaction

The charge-transfer energy (∆) is an activity descriptor for perovskite oxygen evolution reaction catalysts, but its relationship with the rate-determining step remains unclear. We calculated Gibbs energy changes for each step to evaluate and explore better descriptors.