Xi (Jerry) Rong is currently a third-year Ph.D. candidate in the Department of Mechanical Engineering. He received B.S. degree with Magna Cum Laude honor from Washington University, St. Louis, where he worked on the optimization of high-altitude, flying wind turbines, and the development of Fluorescence correlation spectroscopy (FCS) for biological system measurement. He is from Wuhan, China.
His interest is to use computational modeling tool to predict atomic structure and properties of electrocatalyst/sovent interfaces for energy conversion.
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.