(334f) Density Functional Theory Study of Oxygen Evolution Reaction on Specific Terminated Facets of Perovskite Oxides

Developing efficient oxygen evolution reaction (OER) electrocatalysts is vital to the new generation of electrochemical storage and conversion devices such as electrolyzer and metal-air batteries. In order to address the longstanding problems with high cost and poor stability of noble metal electrocatalyst, this study selects perovskite oxides (ABO₃) as a model system because of their low-cost and high versatility in compositions and tunable electronic structures. In this talk, we will present the fundamental mechanism whereby the electrocatalytic activity on various facets of perovskite oxides in oxygen evolution reaction using the ab initio density functional theory calculations. Elemental doping on A-site and therefore, the fundamental role and effect of doping on the performance of OER reactions on the various perovskite surfaces will also be discussed. Free energy of electrochemical reactions will also be discussed by referencing to the computational hydrogen electrode model. Some of the results will also be compared with the experimental findings.