High resolution spectroscopy of molecular hydrogen complexed with transition metal halides and chalcogens: a model for H2 MOF hydrogen storage

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The Chemical Structure, Dynamics, and Mechanisms Program in the Division of Chemistry supports the efforts of Professors Stewart E. Novick and Herbert Pickettt of Wesleyan University and Dr. Zhenhong Yu of Aerodyne Research Inc. in the investigation of intermolecular interactions between molecular hydrogen (H2) and transition metal compounds using high-resolution Fourier Transform rotational spectroscopy in combination with high-level ab initio calculations and molecular dynamics. Specifically, the group explores the chemical nature of bonding between H2 and its various binding partners such as ZnO, CuO, CuF and other transition metal halides and chalcogens (oxygen and sulfur). The investigation of the structure and dynamics of these medium strength H2-metal complexes enables the group to determine the influence of the electronic structure of these transition metal solids on the bond strength of molecular hydrogen. These experimental and theoretical investigations produce important structural, energetic, and dynamical information that provides detailed insights into what further modification of metal organic frameworks (MOFs) are required for hydrogen storage at room temperature.While hydrogen is not a primary energy source, it is a very good energy carrier. Hydrogen has almost triple the combustion energy of gasoline per unit weight. This factor, combined with the fact that the combustion of hydrogen produces only water and no greenhouse gases (e.g., carbon dioxide), makes hydrogen storage potentially very important for the transportation industry of the future. This research examines how hydrogen is stored in MOFs, crystalline polymers containing metal ions or small metal-containing molecules or ions that are linked together with organic linkers. MOFS have very large surface areas and are useful in absorbing large volumes of gases in a relatively small volume. The unique instrumentation that is developed and used in this study is shared with a large number of scientists from other institutions (for example, San Diego State University, the University of Texas at Brownsville, and Union College), enabling cutting-edge research efforts on a broad range of research topics in addition to the development of alternative energy systems.