金属有机骨架材料储氢行为的理论模拟研究.ppt

金属有机骨架材料储氢行为的理论模拟研究 报告人: 关静 指导教师: 包信和 韩秀文 Outline What are Metal Organic Frameworks (MOFs) Experimental and theoretical results for hydrogen interaction with MOFs (exploring methods for increasing H2 uptake on MOFs) Summary Hydrogen Storage Materials What are Metal Organic Frameworks? Design of Pore Size and Functionality in Isoreticular synthesis Why Metal Organic Frameworks? Summary of hydrogen adsorption in MOFs Open Questions Little is known about nature of the MOF-hydrogen interaction and the manner in which hydrogen molecules are adsorbed onto the structure Goal: Compare atomistic simulations with experiments to verify accuracy, then design materials to have higher H2 uptake. Where Do H2 Adsorb on MOFs ? Direct Observation of H2 Adsorption Sites Nanocage Formation in MOF Molecular Simulation of Adsorption and Diffusion of H2 in MOFs Molecular Simulation of Adsorption and Diffusion of H2 in MOFs Problems Chemical functionalization of organic link Chemical functionalization of organic link electronic character of the linking of organic units H2 Adsorption in MOFs with Open Metal Sites Lithium-Doped MOFs for Reversible H2 Storage atAmbient Temperature Summary H2 adsorption behavior of MOFs can be improved by imparting larger charge gradients on the metal oxide units and adjusting the link metrics to constrict the pore dimensions; however, a large pore volume is still a prerequisite feature. References 1. O. M. Yaghi, Science, 2003,300,1127 2. O. M. Yaghi, Angew. Chem. Int. Ed., 2005, 44, 4670. 3. O. M. Yaghi, Science, 2002, 295, 469 4.M. R. Hartman PRL, 2005, 95, 215504 5. C. L. Zhong, J. Phys. Chem. B, 2005,109, 11862 6. O. M. Yaghi, JACS. 2006, 128, 1304 7. Wim Klopper, J. Phys. Chem. A 2004, 108, 3019 8. O. M. Yaghi, Angew. Chem. Int. Ed., 2005, 44, 4745. 9. C. L. Zhong J. Phys. Chem. B,2006, 110, 655 10. Goddard, W. A., III, JACS 2007 129(27), 8422 11. G. E. Froudakis, J. Phys. Chem. C 2008, 112, 7290 12. W. Klopper J. Phys