Abstract：
This talk summarizes briefly the recent efforts of Xin ?Xu’s group 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.
[1] Wenping Guo, Anan Wu, Xin Xu*, Chem. Phys. Lett., ?498 (2010) 203-208
[2] Ying Zhang, Xin Xu* and W. A. Goddard*, ?Proc. Nat. Acad. Sci, USA, 106 (2009) 4963-4968.
[3] Igor Ying ?Zhang, Xin Xu*, Yousung Jung*, and William A. Goddard III*, Proc. Nat. ?Acad. Sci, USA, 108 (2011) 19896-19900.
[4] Neil Qiang Su, Xin ?Xu*, Ann. Rev. Phys. Chem., 68 (2017) 155-182.
[5] Neil Qiang Su, ?Zhenyu Zhu, Xin Xu*, Proc. Nat. Acad. Sci, USA, 115 (2018) ?2287-2292.
[6] Zheng Chen, He Wang, Neil Qiang Su, Sai Duan, ?Tonghao Shen and Xin Xu*, ACS Catal. 8 (2018) 5816-5826.

Bio:
Xin Xu received his Doctoral Degree in Theoretical ?Chemistry from Xiamen University, China, in 1991. 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 the department of ?chemistry, Xiamen University. He was also affiliated to the State Key ?Lab of Physical Chemistry on Solid Surfaces (PCOSS), China, where he ?acted as deputy director from 1996 to 2003. He was a visiting ?professor at Kyoto University, Japan, Ecole Normale Superieure de ?Lyon, France, and a visiting associate at California Institute of ?Technology, USA. From 2006, he was appointed as Lu-Jia-Xi ?Chair-professor of Xiamen University. From 2010, he moved to Fudan ?University, where he currently is the Chang-Jiang chair professor. His ?research interests involve development of density functionals and ?linear scaling quantum chemical methods, modeling of catalytic ?reaction mechanisms on the solid surfaces and in solutions.