Prof. Daojian CHENG from Department of Chemical Engineering, Beijing University of Chemical Technology, China gave a talk entitled ‘Application of Structure Descriptor for Rational Design of Transition Metal Catalysts’ at the Faculty of Science and Technology on 31 May 2019. At the seminar, Prof. Cheng, shared his latest research results in the fields of transition metal catalysis. And introduced his 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 the structure descriptor includes: (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.
