简介(Abstract):Nanocatalysis is a key frontier in energy science. Singly dispersed atoms and bimetallic clusters anchored on the surface of metal oxides have been shown to have robust stability and significant catalytic activities. In this talk, we will provide an overview of the computational studies relevant to single-atom catalysis and surface cluster catalysis using density functional theory (DFT). The special stability and catalytic activity of Pt1/FeOx, Au1/TiO2-x, Au1/CeO2-x, and Rh1Co3/CoO1-x bimetallics will be explained on the basis of electronic structures and metal-support covalent chemical bonding. The features of nano-catalysts, single-atom catalysts, and isolated bimetallic sites will be discussed based on extensive surface chemical bonding analysis.

报告人介绍(Brief Biography):  Prof. Li has over 20 years experience in teaching and research in computational chemistry and theoretical heavy-element chemistry. He has published some 200 peer-reviewed papers and five book chapters, including over 60 articles in high-impact journals (Science, Proc. Nat. Acad. Sci. USA, Nature, Nature Chemistry, Nature Materials, Nature Communications, Angew. Chem. Int. Ed., J. Am. Chem. Soc., Chem. Sci. and Acc. Chem Res.). He has presented more than 80 invited talks and seminars and organized a dozen of international conferences. His research interests include computational catalysts, theoretical nanocluster chemistry, and theoretical heavy-element (actinide and lanthanide) chemistry. His recent research works focus on computational modeling of catalytic and energy materials, ab initio theoretical investigations of electronic structures and spectra of transition-metal complexes and nanoclusters, and relativistic quantum chemical studies of lanthanide and actinide compounds of environmental significance.