报告人：梅东海教授 天津工业大学
报告题目：凝聚相体系非均相催化反应理论研究
报告时间：2024年12月27日上午9：00
报告地点：909 g厅
报告摘要：
theoretical simulation calculations based on first principles have become one of the important means to study the structure, active sites, reaction mechanism and reaction kinetics of heterogeneous catalysts. by combining theoretical calculations with advanced experimental characterization tests, we can understand complex heterogeneous catalytic reactions at the molecular level, thereby accelerating the rational design and preparation of highly active, highly selective and highly stable heterogeneous solid catalysts. . at present, most theoretical calculations only involve catalytic reactions at the gas-solid surface interface, and there are few studies on the catalytic reactions at the liquid-solid surface interface in condensed liquid systems. considering that most biomass catalytic conversion processes are usually carried out in the condensed liquid phase (water phase or organic solvent phase), this work intends to use the heterogeneous catalytic reaction in the condensed water phase as the main example, using density functional theory calculations and ab initio computational molecular dynamics simulations combined with advanced metadynamics enhanced sampling technology were used to study the surface reaction processes of three main solid catalysts: metal, metal oxide and molecular sieve in condensed aqueous system. theoretical calculation results provide a clear molecular-level conformation for people to deeply understand the heterogeneous catalytic reaction of condensed phase systems.
个人简介 ：
mei donghai, professor, doctoral supervisor. he currently serves as the dean of the school of environmental science and engineering at tianjin university of technology. in 2019, he was selected as an innovative long-term project of the national overseas high-level talent program. the main research areas are to use computational simulation methods based on first principles to study the mechanism and kinetics of heterogeneous catalytic reactions, and to rationally design multifunctional, highly active and highly selective molecular sieve catalytic materials. so far, he has published more than 230 articles in international chemical and chemical engineering journals including science, nat. catal., jacs, angew. chem., etc., with more than 25,000 citations, and a google h-index of 77.
联系人：程涛 教授
