The lecture topic：Mechanism simulation and performance control of photocatalytic reaction
The presenter: Haifeng Wang
Brief introduction of the presenter：
Haifeng Wang is professor and doctoral supervisor of East China University of Science and Technology. He received his BACHELOR degree in Applied Chemistry from East China University of Science and Technology in 2005, and received his PhD degree in Industrial Catalysis from Queen's University from 2008 to 2010. He received his ph. D. degree in Industrial Catalysis from East China University of Science and Technology in 2012. Furthermore, he was selected as the National Top Young Talent in 2017, the National Outstanding Youth Fund in 2016, the Shanghai Dawning Scholar in 2017, and the China Catalysis Rookie Award in 2014. His main research interests are computational chemistry and theoretical catalysis, and involves in rational selection and design methodology and application of catalysts. He has promoted the development of CATKINAS, a general program for microcosmic reaction kinetics, and CATIDPy, a material reverse search program. He also has proposed a new paradigm of chemical potential half-partition rule for catalyst optimization, and successfully predicted and directed the construction of a variety of new high activity catalytic materials. The approximate calculation method of solvation and surface excited state was innovatively developed, and the simulation of photocatalytic reaction in real environment was realized. He has published more than 90 SCI papers in Nature Catal, Nature Commun, Angew Chem, Adv Mater, Nano Lett, ACS Catal and other journals (There were 38 papers with an impact factor greater than 10). He cited more than 4500 times in SCI. As the Chinese Chemical Letter Youth editorial board member, etc.
Content of the lecture:
Using first-principles calculation to study catalytic reactions and design catalysts can explain the theoretical basis of design from the source and promote the selection of active components and structures. Significant progress has been made in the field of traditional thermal catalysis and electrocatalysis. However, the limited cognition of the mechanism and rate-determining factors of excited state photocatalysis restricts the directional optimization of efficient multiphase photocatalysis materials. This report will report the recent progress of our research on computational simulation of related topics. By developing new methods for approximate simulation of excited states on condensed matter surface and accurate calculation of liquid-solid interface reactions, we reveal the local characteristics of photogenerated holes on the surface interface, and elaborate scientific controversies on whether and how they participate in catalytic reactions. The simulation of the real microscopic process of photocatalytic water oxygen reaction was realized, the complex photocatalytic mechanism and the key role of free radical species were clarified at the atomic scale, and the dynamic rate-control mechanism of the concentration of photogenerated holes at the surface interface was quantitatively revealed, which provided a theoretical basis for the directional design of efficient photocatalytic materials.
The time：2021. 06. 04 (Friday) 13:00
The place: The practice floor 4403
The organizer: College of Chemistry and Chemical Engineering