讲座题目：Effect of Doped Transition Metals on Hydrogen Interaction in Complex Hydrides

报告人：Professor Qingfeng Ge

时 间：5月25日（周三）下午3:00-6:00
地 点：二教313
主持人：孙强（教授）

报告内容摘要：
    Developing a practical hydrogen storage material based on light complex metal hydrides requires a detailed understanding of the intrinsic hydrogen-metal bond strength and the effect of local reaction environment. In this talk, I will discuss the results of our extensive DFT study of the transition metal (TM)-doped NaAlH4. In particular, we found that the doped transition metal form a surface interstitial complex structure with three neighboring AlH4- groups. We discovered that this complex played important roles in hydrogen release/uptake from TM-doped NaAlH4. Our analysis demonstrated that the early TMs are more effective to reduce the hydrogen desorption energy as well as activate the H—H bond than the late TMs. The hydrogen release/uptake process can be viewed as an exchange of σ-bond ligands (H—H for Al—H) by TM on the basis of the complex through a metathesis process involving σ-bonds. The balanced ability of accepting electrons in and backdonating electrons from the d orbitals of the early TMs made them ideal candidates as catalysts for hydrogen release/uptake. We extended the analysis to Ti-doped LiBH4 and found that both the local complex structure and the effect of doped Ti are different from that in NaAlH4.

报告人简介：
    Dr. Qingfeng Ge is a Professor in the Department of Chemistry and Biochemistry, Southern Illinois University Carbondale. He is one of the 70 recipients of the Presidential Hydrogen Fuel Initiative awards nationwide in 2005. A main thrust of his research is using modeling/simulation to address materials issues related to energy and environment. Dr. Ge received his education from Tianjin University, China, and obtained 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. and University of Virginia. He joined in SIUC as an assistant professor in 2003 and was promoted to associate professor in 2007. He has been promoted to Professor, officially from July 1, 2010. His experiences ranged from experimental characterization and kinetics modeling of catalysts to first principles based simulations of various materials. He authored/coauthored more than 80 journal papers, including those in Science, the Journal of American Chemical Society, and Physical Review Letters.