Research Interests:

Ye Xu is a Research and Development Associate with joint appointment in Center for Nanophase Materials Sciences and Chemical Sciences Division. He received his Ph.D. in chemical engineering at University of Wisconsin-Madison and joined ORNL in 2004 as a post-doctoral research associate.

Dr. Xu’s research centers on energy- and environment-relevant heterogeneous catalytic reactions and involves applying first-principles electronic structure-based methods to the investigation of molecular, surface, and bulk chemical reactivity; thermodynamics and kinetics of elementary processes; and reaction mechanisms. The ultimate objective is to generate theoretical insights with which to guide the design and selection of new or improved catalytic materials.

Selected current research themes include:

• Size- and environment-dependent reactivity of metal clusters
• Oxygen reduction on transition metals
• Aqueous-phase hydrogenation of organic molecules
• Adsorptions and reactions on ceria and ceria-supported metal clusters