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 […]
…which was just accepted in Langmiur, entitled “Spectroscopic identification of the Au-C bond formation upon electroreduction of an aryl diazonium salt on gold.”
… and Congratulations to Saurin as its first president!
… which has just appeared in Topics in Catalysis, entitled “Simulated temperature programmed desorption of acetaldehyde on CeO2(111): Evidence for the role of oxygen vacancy and hydrogen transfer.”