报告人简介

Professor Peijun Hu graduated with a bachelor’s degree from the East China University of Science and Technology and obtained his PhD from the University of Cambridge. Professor Hu was appointed a lectureship in the Queen’s University of Belfast and then promoted to Reader and Professor. In 2009, he was elected as a member of Royal Irish Academy. Professor Hu's research interests lie in theoretical chemistry, with a particular focus on heterogeneous catalysis. He has published over 300 papers, including 2 papers in Nature, 1 in Nature Chemistry, 1 in Nature Catalysis, 1 in Nature Energy, 6 in Nature Communications, 22 in J. Am. Chem. Soc., 11 in Angwe. Chem., and 4 in Phys. Rev. Lett..

报告内容

Theoretical catalysis has become more and more important in the last thirty years or so. It is now an irreplaceable tool in heterogeneous catalysis. In this talk, I will briefly review the progresses made recently in the field. I will focus on the following areas: (i) ab initio kinetic simulations; (ii) the activity in heterogeneous catalysis; and (iii) catalyst design. I will show that ab initio kinetic simulations can accurately reproduce experimental results if the following conditions are satisfied; (i) the free energy barriers of adsorption/desorption processes are obtained from first principles calculations and (ii) the interactions among the adsorbates are taken into account. Insights into the activity trend in heterogeneous catalysis will provided. Finally, by using amide hydrogenation as an example I will demonstrate that the rational design of new catalysts by calculations is possible.