Tailoring the Catalytic Activity of Perovskites for Oxygen Reduction and Evolution

Perovskite materials have drawn broad scientific attention in the past decades in fields such as solid-state fuel cell, photo-electrolysis, photovoltaic and so on. In this talk, we used density functional theory (DFT) to investigate how the surface catalytic activity can be finely tuned by engineering the structure and composition of perovskites. The talk is consisted of two major parts:

1)    Mechanistic study of oxygen incorporation on La_xSr_1-xFeO_3-¶ (001): we explicitly examined oxygen incorporation reaction on La_xSr_1-xFeO_3-¶ (001) with different surface termination and oxygen-stoichiometry. Detailed about comparison between theory and experiment will be also discussed in the talk.

2)    Surface activity tailoring for oxygen evolution reaction (OER): computational screening was carried out to understand the correlation between structure and function of perovskite for oxygen evolution reaction.  Prediction of promising structures will be suggested to experiments for test.

Our study provides a general guideline for designing efficient perovskites catalysts with much less loading of noble metal and improved stability.