报告题目：Theory-Guided Design and Discovery of Materials for Reversible Hydrogen and Methane Storage
On-board hydrogen/methane storage in fuel cell-powered vehicles is a major component of the national need to achieve energy independence and protect the environment. The main obstacles in hydrogen storage are slow kinetics, poor reversibility and high dehydrogenation temperatures for the chemical hydrides; and very low desorption temperatures/energies for the physisorption materials (MOF’s, porous carbons). Similarly, the current methane storage technologies are mainly based on physisorption in porous materials, but the gravimetric and volumetric storage capacities are below the target values. In this talk, we will present our research results to address these challenges using a combination of computational, synthetic and experimental methods which utilize metal–organic frameworks (MOFs) for adsorption-based, on-board storage of hydrogen/methane in fuel-cell vehicles.MOFs have attractive properties that include large internal surface areas and tunable, but uniform, channels and cavities. We have examined the gas uptake properties of large number of promising MOFs based on Cu-paddle wheel, Zr-oxo clusters and new metal trinuclear clusters. We employed different strategies to tune and optimize the gas adsorption properties of MOFs including defect creation, linker extension, and fragmentation.We present a crystal engineering strategy to fine tune the pore chemistry and CH4-storage performance of a family of isomorphic MOFs with surface area and pore volumes up to 7000 m2/g and 3.0 cc/g.
Dr. Taner Yildirim obtained his PhD in Condensed Matter Physics at the University of Pennsylvania during 1990-1994. His PhD work involved combined experimental and theoretical studies of doped fullerenes and quantum magnets under the supervision of Prof. Jack Fischer and Prof. A. B. Harris. He did his postdoctoral work at the University of Maryland and the NIST Center for Neutron Research during 1994-1997. Since 1997, he has been a Physicist at the NIST Center for Neutron Research. Dr. Yildirim is a NIST fellow since 2010. His research addresses structural, magnetic, and transport properties of novel materials with an eye toward practical applications. This is done by calculating the properties of real materials using first-principles computational techniques and testing the results by neutron scattering and other measurements. Systems of particular interest include molecular solids such as the fullerenes and cubane, frustrated magnetic systems such as the Kagome lattice and cuprates, novel superconductors such as doped fullerenes, magnesium diboride and Fe-pnictide, and nanomaterials such as nanotubes and molecular magnets. In particular, he has been studying nanoporous materials such as carbide-derived carbons, MOFs, and graphene oxide based carbons for gas storage and carbon capture applications. He has over 200 peer-reviewed publications in the field including several review articles. His work received over 19000 citations with a h-factor 72. He is a winner of several awards, including 2009 Turkish TUBITAK Science Award, 2006 Science Prize of the Neutron Scattering Society of America, 2007 United States Department of Commerce Gold Medal Award, and 2007 Arthur S. Flemming Award. Dr. Yildirim has been named Fellows of the American Physical Society in 2008.