报告题目：Recent Developments of First-Principles Calculations in Heterogeneous Catalysis
Heterogeneous catalysis is a subject of great interest to researchers in many interdisciplinary fields, including chemistry, physics, materials science, and even engineering. Therefore, understanding this subject is one of the ultimate goals of physical sciences. In the past two decades, theoretical catalysis has become an important part of achieving this goal, and the correlation between microscopic images and macroscopic measurable physical quantities in catalysis is the core of theoretical catalysis research. In this talk, I will first introduce the challenges encountered in applying first-principles microkinetics to heterogeneous catalysis and explain how these challenges are overcome. Secondly, I will demonstrate the accuracy of the microkinetic simulations currently obtained in achieving the correlation between microscopic images and macroscopic measurable physical quantities in heterogeneous catalysis, as well as the problems that still exist.
Professor Peijun Hu graduated with a bachelor’s degree from the East China University of Science and Technology in 1982 and obtained his PhD from the University of Cambridge in 1993. Professor Hu 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 member of Royal Irish Academy. Professor Hu has developed a strong research group with interest in theoretical chemistry, especially in heterogeneous catalysis. He has published over 300 papers with an H-index of 87, including 2 papers in Nature, 1 in Nature Chemistry, 1 in Nature Catalysis, 1 in Nature Energy, 6 in Nature Communications, 21 in J. Am. Chem. Soc., 11 in Angwe. Chem., and 4 in Phys. Rev. Lett..