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

化学部门的化学结构、动力学和机制项目支持卫斯理大学的Stewart E. Novick教授和Herbert pickett教授以及Aerodyne研究公司的俞振红博士的研究，他们利用高分辨率傅里叶变换旋转光谱结合高水平从头算和分子动力学，研究分子氢（H2）和过渡金属化合物之间的分子间相互作用。具体来说，该小组探索了H2与其各种结合伙伴（如ZnO， CuO， CuF和其他过渡金属卤化物和硫化物（氧和硫））之间键合的化学性质。对这些中等强度h2 -金属配合物的结构和动力学的研究使该小组能够确定这些过渡金属固体的电子结构对氢分子键强度的影响。这些实验和理论研究产生了重要的结构、能量和动力学信息，为在室温下储氢所需的金属有机框架（mof）的进一步修改提供了详细的见解。虽然氢不是主要的能源，但它是一种很好的能源载体。氢每单位重量的燃烧能量几乎是汽油的三倍。这一因素，再加上氢燃烧只产生水而不产生温室气体（如二氧化碳）的事实，使得氢储存对未来的运输行业可能非常重要。这项研究考察了氢是如何储存在mof中，mof是含有金属离子的结晶聚合物，或者是用有机连接剂连接在一起的小金属分子或离子。mfs具有非常大的表面积，在以相对较小的体积吸收大量气体方面非常有用。在这项研究中开发和使用的独特仪器与来自其他机构（例如，圣地亚哥州立大学，德克萨斯大学布朗斯维尔分校和联合学院）的大量科学家共享，除了开发替代能源系统外，还可以在广泛的研究课题上进行前沿研究。

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.