Towards Accurate and Efficient Theoretical Modelling in Catalysis
Abstract
This lecture summarizes briefly the recent efforts of the speaker and his research team in methodology development for molecular modeling in catalysis. It consists of mainly three parts, namely, (1) how to model the catalysts; (2) how to obtain accurate energetics; and (3) how to conduct microkinetic analysis. Challenges in the field will be discussed in this lecture.
About the speaker
Prof. Xu Xin received his BSc and DSc from Xiamen University in 1985 and 1991 respectively. After completing his Post-doctoral Fellowship at Fujian Institute of Research on the Structure of Matter, the Chinese Academy of Sciences, Prof. Xu became an Associate Professor in Xiamen University and was promoted to full Professor in 2006. He then moved to Fudan University in 2010 and is currently a Distinguished Professor there.
Prof. Xu is interested in theoretical study on quantum chemistry. His current research focuses include quantum chemistry methods (development of new density functional and linear scaling methods) and computational chemistry (including surface chemistry, molecular self-assembly, biological chemistry, nanometer chemistry, chemical dynamics, mechanism spectral property of homogenous and heterogeneous catalytic reactions).
Prof. Xu has been recognized as the Changjiang Professor of Chemistry in Fudan University since 2012. Besides, he was selected as one of the Outstanding Young Chemists by the Chinese Chemical Society in 1995.
