(688b) Tailoring the Catalytic Activity of Perovskites for Oxygen Reduction and Evolution

Zhang, L., Stanford U. & SLAC National Accelerator Laboratory
Vojvodic, A., Stanford U. & SLAC National Accelerator Laboratory

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 LaxSr1-xFeO3-¶ (001)
we explicitly examined oxygen incorporation reaction on LaxSr1-xFeO3-¶
(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.