LMO Surfaces
Xi Rong's Research

Project Description

Understanding the environment-structure/stoichiometry-function relationships in perovskite is crucial for the design and optimization of efficient and cost-effective catalysts for electrochemical energy conversion devices such as fuel cells and metal-air batteries. Here, we work on the development of a general framework incorporating ab initio density functional theory to describe the realistic surface structure and properties of perovskite-based oxides as functions of environmental factors. Our work is potential to guide novel catalyst design, and lead to new approaches for tuning surface properties via environmental conditions.