Welcome to the Xu Research Group!

The Xu research group uses theoretical and computational methods to investigate heterogeneous catalytic and electrocatalytic reactions at the molecular level, where a variety of intricate and intriguing processes take place.  Accurate predictions for structures, energies, and reaction mechanisms that are difficult to access experimentally are provided primarily by state-of-the-art density functional theory calculations.  New fundamental insights and close collaboration with experimental groups then enable us to develop strategies to improve or create materials with desired catalytic properties.