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Computational Catalysis for Energy-related Applications

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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 

      人:Qingfeng Ge 

     Department of Chemistry and Biochemistry, Southern Illinois University 

  Carbondale, IL 62901, USA. 

  报告时间:2017720日(星期四)10:00 

  报告地点:4号楼14楼第一会议室 

      人:刘建军(2801 

  Abstract: 

  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. 

  Introduction: 

  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.

 
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