RUI: Probing adsorbate interactions in metal-organic frameworks using site selective spectroscopy

在这个由化学系的化学结构、动力学和机制项目资助的项目中，奥伯林学院的Stephen FitzGerald教授研究了用于储存和分离氢气不同同位素的新型多孔材料。 缺乏可行的车载氢存储被视为燃料电池驱动汽车发展的主要障碍。 在氢同位素的情况下，广泛使用的核，医学和科学研究界，这是同位素分离的困难，大大增加了成本和抑制更大的使用。 为了应对这些挑战，该项目的重点是使用红外和质谱的组合来了解限制在金属有机框架孔内的吸附物分子的量子行为。 温度和浓度依赖的光谱揭示网站特定的吸附焓和熵区分不同的结合机制，并建立同位素分离的可行性，使用量子筛分效应所产生的零点能的差异。 这些信息用于指导国家实验室和研究型大学的合作者制造具有优化性能的气体储存和分离新材料。 除了氢动力汽车和更有效的气体分离技术的社会效益外，这项工作还通过指导与主要研究者一对一合作的本科生产生了更广泛的影响。 这些学生在奥伯林学院进行所有研究，同时获得研究型大学和国家实验室更大合作的经验。

In this project funded by the Chemical Structure, Dynamics and Mechanisms-A program of the Chemistry Division, Professor Stephen FitzGerald of Oberlin College investigates novel porous materials for both storing and separating the different isotopes of hydrogen gas. The lack of viable, on-board hydrogen storage is seen as the major impediment to the development of fuel cell powered automobiles. In the case of hydrogen isotopes, used extensively by the nuclear, medical, and scientific research communities, it is the difficulty of isotope separation that dramatically increases cost and inhibits greater use. To meet these challenges this project focuses on using a combination of infrared and mass spectroscopy to understand the quantum behavior of adsorbate molecules confined within the pores of metal-organic frameworks. Temperature and concentration dependent spectra revealing site-specific enthalpy and entropy of adsorption differentiate between different binding mechanisms and establish the viability of isotopic separation using quantum sieving effects arising from differences in zero-point energy. This information is used to guide collaborators at national laboratories and research universities in the fabrication of new materials with optimized properties for gas storage and separation. Beyond the societal benefits of hydrogen powered cars and more efficient gas separation techniques, this work has a broader impact through mentoring of the undergraduate students working one on one with the principal investigator. These students perform all the research at Oberlin College, while gaining experience of a larger collaboration of research universities and national laboratories.