Research Interest

The Ouyang research group develops and applies data-driven approaches to design and understand materials for energy storage and conversion. We primarily focus on investigating the structure-property-synthesis relationships in material systems with compositional or structural disorder, multi-principal elements, and complex surfaces and interfaces. We implement computational chemistry tools including high-throughput molecular simulation, thermodynamics and kinetics theory, and material informatic tool to develop 1) Efficient design protocols for exploring new materials for sustainable energy and environment and 2) In-silico synthesis recipes for accelerating the preparation of new materials and the development of inorganic synthesis science. Students in our research group will be trained with theoretical and computational tools driven by the practical goal of the U.S. Materials Genome Initiative and the growing demands from energy storage and conversion industry.