In the past century, heterogeneous catalysis has been evolved as one of the key technologies which have shaped our society in an unprecedented way. Nowadays, the sustainable development of our society in term of energy and environment relies critically on the breakthrough of the heterogeneous catalysis and challenges the field. It is therefore rather surprising to find out that even for some of the “simplest” catalytic reactions, for instance, carbon monoxide oxidation and ammonia synthesis, a clear-cut mechanistic understanding remains missing. To overcome the challenges, cooperation in chemistry, physics and material science via the systematic and controlled study (EXPERIMENTALLY AND COMPUTATIONALLY) is required. From the computational and theoretical point of views, new framework taking into account of all complexities, kinetics, size, interfaces, cost, stability and effect of reaction condition, just named a few, should be developed.

The goals of the computational and theoretical study are aiming for the mechanistic understanding, development of the general theoretical recipes, and ultimately for prediction of the catalysts with desired performance. Using a variety of computational modeling approaches including first-principles density functional theory and multi-scaling techniques, the current research topics of THEORETICAL CATALYSIS GROUP led by Prof. Wei-Xue Li focus on but not limit to:

(1)  Sub-nanometers ensemble for catalysis
(2)  Ultra thin oxide film catalysis
(3)  Structure-activity relationship: morphology and size effects at nanoscale
(4)  Catalytic reactions: syngas chemistry, water gas shift, reforming, hydrocarbon partial oxidation