Application of Structure Descriptor for Rational Design of Transition Metal Catalysts

Abstract

In this talk, Prof. Cheng will present an overview of some exciting results from our recently proposed structure descriptor, mapping the quantitative relationship between intrinsic structural feature and catalytic performance for transition metal catalysis, as well as its application in the high-throughput screening on catalyst and rational construction of catalytic sites. The central concept of our structure descriptor contains following points: (1) The features parameters inside structure descriptor have to be unique in representing electronic and geometric structures of a catalytic site. (2) The features parameters inside structure descriptor must be easily computed, experimentally quantified or readily available physical properties from databases, which is conveniently used for rapid screening. (3) Most importantly, structure descriptor should be physically intuitive to ensure model robustness and direct inference of chemical insights, the variation of which is unambiguously linked to changes in adsorption energies or catalytic activity. With the constructed structure descriptor for each transition metal catalyst system, such as single-atom catalyst, nanocluster, alloy and so on, it is helpful for fundamental understanding of structure–activity relationships between catalytic activity and the physical properties of transition metal catalysts, which is validated by available experimental data.

Biography

Prof. Daojian Cheng is currently a professor at Department of Chemical Engineering, Beijing University of Chemical Technology, China. He obtained his Ph.D. Degree in Chemical Engineering from Beijing University of Chemical Technology in 2008. During 2008-2010, he worked as a Postdoctoral Research Fellow at Université Libre de Bruxelles, Belgium. Currently he has interests in theoretical study, computational design and experimental synthesis of metal clusters and nanoalloys as catalysts for renewable clean energy and environmental protection applications. He is author of roughly 120 journal articles. He has been named a Fellow of the Royal Society of Chemistry in 2016 and obtained National Natural Science Foundation of China–Outstanding Youth Foundation in 2018.