Towards the accurate and efficient theoretical modelling in catalysis
报告摘要：This talk summarizes briefly the recent efforts of Xin Xu's group in methodology development for mo-lecular modeling in catalysis. It consists of mainly three parts, namely, (l) how to model the catalysts; (2)how to obtain accurate energetics; and (3) how to conduct microkinetic analysis. Challenges in the field willbe discussed. 报告人简介：Xin Xu received his Doctoral Degree in Theoretical Chemistry from Xiamen University, China, in1991. After a postdoctoral stay at Fujian Institute of Research on the Structure of Matter, Academia Sinica,he was appointed as an associated professor in 1993 and was promoted to a full professor in 1995 in thedepartment of chemistry, Xiamen University. He was also affiliated to the State Key Lab of PhysicalChemistry on Solid Surfaces (PCOSS), China, where he acted as deputy director from 1996 to 2003. He wasa visiting professor at Kyoto University, Japan, Ecole Normale Superieure de Lyon, France, and a visitingassociate at California Institute of Technology, USA. From 2006, he was appointed as Lu-Jia-Xi Chair-professorof Xiamen University. From 2010, he moved to Fudan University, where he currently is the Chang-Jiangchair professor. His research interests involve development of density functionals and linear scaling quantumchemical methods, modeling of catalytic reaction mechanisms on the solid surfaces and in solutions.