Abstract: Catalysis is of pivotal importance in many aspects of modern society, from chemical synthesis to energy production and to pollutant remediation. Along with growing world population and industrialization, rapid increases in global energy demands and environmental issues create a formidable challenge in designing new catalysts, which should be more active, more selective, more stable, and preferably composed of earth-abundant elements. The traditional trial-and-error method no longer meets this requirement, as it typically takes a long time for basic research in materials design to translate to manufacturing.

Computational modeling can accelerate this process and greatly shorten the timescale. In this presentation, I will introduce our recent works in catalysts development for oxygen reduction reaction in fuel cells and lithium-air batteries, and oxidation reaction in diesel exhaust by integrating theory and experiment. The density functional theory method is used to describe surface chemical reactions at the atomic scale and to uncover the underlying principles that govern catalytic activity. We further validate the theoretical predictions through experimental evidence and develop general descriptors for design and optimization of new catalysts

Bio: Yongping Zheng received his B.S. in physics from Wuhan University and his M.S. in multiscale mechanical design from Seoul National University. He is currently a Ph.D. candidate in material science and engineering at the University of Texas at Dallas. His research focuses on catalyst design for fossil fuel emission abatement and renewable energy systems (e.g., fuel cell and lithium-air battery).