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

与过渡金属卤化物和硫属元素络合的分子氢的高分辨率光谱：H2 MOF 储氢模型

• 批准号: 1011214
• 负责人: Stewart Novick
• 金额: $ 47.19万
• 依托单位: Wesleyan University
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2010
• 资助国家: 美国
• 起止时间: 2010-09-01 至 2013-08-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1011214&HistoricalAwards=false
• 关键词: resolution; spectroscopy; molecular; hydrogen; complexed

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.

化学系的化学结构、动力学和机制项目支持了斯图尔特·E。卫斯理安大学的诺维克和赫伯特皮克特以及航空达因研究公司的于振红博士。 在分子氢（H2）和过渡金属化合物之间的分子间相互作用的研究中，使用高分辨率傅里叶变换旋转光谱结合高水平从头计算和分子动力学。 具体而言，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属元素（氧和硫））之间键合的化学性质。 这些中等强度的H2-金属络合物的结构和动力学的调查，使该集团能够确定这些过渡金属固体的电子结构对分子氢的键强度的影响。 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（MOFs）的进一步修饰提供了详细的见解。虽然氢不是主要的能源，但它是一种非常好的能量载体。 每单位重量的氢的燃烧能量几乎是汽油的三倍。 这一因素，加上氢的燃烧只产生水而不产生温室气体的事实（例如，二氧化碳），使得氢存储对于未来的运输工业潜在地非常重要。 这项研究探讨了氢是如何储存在MOFs中的，MOFs是含有金属离子或含金属的小分子或离子的结晶聚合物，这些分子或离子与有机连接体连接在一起。 MOFS具有非常大的表面积，并且可用于在相对小的体积中吸收大体积的气体。 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尖端研究。