SEMINAR
The State Key Lab of High Performance Ceramics and Superfine Microstructure 
Shanghai Institute of Ceramics, Chinese Academy of Sciences 
中国科学院上海硅酸盐研究所高性能陶瓷和超微结构国家重点实验室 

　　报告题目：Computational Catalysis for Energy-related Applications 

　　报  告  人：Qingfeng Ge 

　　   Department of Chemistry and Biochemistry, Southern Illinois University 

　　Carbondale, IL 62901, USA. 

　　报告时间：2017年7月20日（星期四）10:00 

　　报告地点：4号楼14楼第一会议室 

　　联  系  人：刘建军（2801） 

　　欢迎广大科研人员和研究生参与讨论！ 

　　报告摘要： 

　　Carbon-based fossil fuels are society's major energy sources and the primary raw materials for the chemicals industry. The consumption of fossil fuels releases CO₂ that contributes to global warming and climate-related disasters. Carbon capture and storage have been suggested as the ultimate solution to mitigate the global CO₂ emission. On the other hand, converting carbon dioxide to fuel and feedstock material would add value to captured CO₂. Our model systems are based on reacting CO₂ with H₂ or CH₄ to produce methanol or acetic acid. We use advanced computational methods based on density functional theory to map out the reaction pathways of CO₂ activation and conversion over the oxides and supported metal catalysts. We developed detailed mechanistic insights into the CO₂ activation and hydrogenation and used the insights to guide the catalyst design. We collaborated with experimental groups to test some of the designing ideas. In this talk, I will discuss our computational results on the activated CO₂ adsorption on a number of oxide surfaces, with emphasis on the In₂O₃-based systems. I will present the reaction pathways for CO₂ hydrogenation to methanol along with the experimental studies that tested and confirmed many aspects of the theoretical predictions. 

　　报告人简介： 

　　Dr. Qingfeng Ge is a Professor in the Department of Chemistry and Biochemistry, Southern Illinois University Carbondale and serves as the Associate Editor of Journal of CO₂ Utilization (Elsevier). Dr. Ge received his education from Tianjin University, China, obtaining B.S., M.S. and Ph.D degrees in Chemical Engineering. He worked as a Postdoctoral scholar in Copenhagen University, Denmark, Cambridge University, U.K. before coming to the US. He joined SIUC as an assistant professor in 2003 and was promoted to associate professor in 2007 and Professor in 2010. Professor Ge’s experiences ranged from experimental characterization of catalysts and kinetics modeling of catalytic processes to first principles based simulations of various materials. He is one of the 70 recipients of the Presidential Hydrogen Fuel Initiative grants in the US in 2005. He authored/coauthored more than 140 peer-reviewed publications. Professor Ge played leadership roles in promoting theory and computation in energy-related applications and organized several symposiums in the ACS national and other meetings. He guest-edited Special/Themed issues for Catalysis Today, PCCP and Topics in Catalysis. A main thrust of his research is using modeling/simulation to address materials issues related to energy and environment, including hydrogen storage, CO₂ conversion and utilization, NOx storage and reduction.