(Lecture, Jan 24) Catalyst Development from Rational Design and Multidimensional Taming of Electrons
time: 2018-01-18

Title: Catalyst Development from Rational Design and Multidimensional Taming of Electrons
Speaker: Prof. De Chen (Norwegian University of Science and Technology, Academician of the Norwegian Academy of Engineering)
Host: Professor Yu Hao
Time: 15:00p.m., Jan. 124th, 2018
Venue: Room 405, Shaw Engineering Building, Wushan Campus
A key objective of catalysis research is to develop catalysts with 100% selectivity, extremely high activity, low energy consumption and long lifetime. With this motivation, scientists have long searched for the catalyst development by rational design to obtain best catalysts for industrial processes at selected reaction conditions, through computational design of solid catalysts and engineering of electronic structure of materials. We have developed a modified unity bond index-quadratic exponential potential (UBI-QEP) method to predict adsorption heat and activation energy of C-H, C-O and C-C bond cleavage/formation on all transition metal surfaces. It has remarkably reduced the computational cost up to 105-106 times, but with similar accuracy as DFT. It has been successfully applied to the catalyst rational design and computational screen of catalysts by microkinetic modeling and volcano plot against C, O and H binding energy as descriptor. In addition, we developed methods for engineering of surface electronic structure of catalysts to achieve the best designed catalysts via multidimensional taming of electrons. The tool boxes for multidimensional taming of electrons have been established in terms of d band state, beyond d band center namely partial charge or oxidation state. Moreover, we developed a new theory and method for kinetic analysis and design of redox catalytic cycle. The applications of these tool boxes to steam reforming, Fischer-Tropsch synthesis to olefins, CO oxidation and ethylene oxychlorination will be illustrated.