Title：Ab Initio Calculations in  Heterogeneous Catalysis

Speaker：Prof. Peijun Hu，ShanghaiTech University

Time：10:00-11:30, Thursday, Mar 3th, 2023

Host:Prof. Licheng Sun, Director of the CAP for Solar Fuels

Address：Meeting room 201, Building E10, Yungu Campus

Prof. Peijun Hu

ShanghaiTech University

Biography：

Prof. Peijun Hu obtained his bachelor's degree from ECUST (1982, China), and Ph.D. from the University of Cambridge (1993, UK). He was appointed a lectureship in the Queen’s University of Belfast in 1995 and promoted to Reader in 2001 and to Professor in 2004. In 2009, he was elected as a fellow of Royal Irish Academy. He has developed a strong research group with interest in theoretical chemistry, especially in heterogeneous catalysis. He has published over 300 papers, including papers in Nature, Nature Catalysis, Nature Chemistry, Nature Communications, J. Am. Chem. Soc., Angwe. Chem., and Phys. Rev. Lett.

Abstract：

Heterogeneous catalysis has been a major focus for researchers in fields such as chemistry, physics, materials science, and engineering. Understanding this subject is a key goal in physical science, and in the last two decades, theoretical catalysis has become increasingly important in achieving this goal. In this talk, I will begin by briefly reviewing the history of theoretical catalysis. Then, I will present some of our work on understanding the activity of heterogeneous catalysts. Specifically, I will discuss the activity of catalysts, which is often represented by the volcano curve, and identify key properties for the activity of catalysts. Finally, I will show how the insights gained from density functional theory (DFT) studies of catalyst activity can be used to rationally design new catalysts.

Contact:

Xiaoling Xiang，Email：xiangxiaoling@westlake.edu.cn