Goings Joshua J, Ohlsen Suzanna M, Blaisdell Kara M, Schofield Daniel P
Department of Chemistry and Biochemistry, Seattle Pacific University , Seattle, Washington 98119, United States.
J Phys Chem A. 2014 Sep 4;118(35):7411-7. doi: 10.1021/jp412779q. Epub 2014 Apr 29.
Metal-organic frameworks (MOFs) show considerable promise as materials for gas storage and separation. Many MOF structures have open metal sites, which allow for coordination of gas molecules to the metal centers. In this work, we use coupled-cluster and symmetry-adapted perturbation theory to probe the interaction between hydrogen gas and unsaturated metal sites in mimic structures based on the MOF HKUST-1. The interactions are of a mixed electrostatic/dispersive nature, with the relative magnitudes of these components dependent on the metal center. The strongest binding was found for magnesium- and zinc-containing MOFs, with an overall interaction energy of -4.5 kcal mol(-1).
金属有机框架材料（MOFs）作为气体储存和分离材料展现出了巨大的潜力。许多MOF结构具有开放的金属位点，这使得气体分子能够与金属中心配位。在这项工作中，我们使用耦合簇理论和对称适配微扰理论来探究基于MOF HKUST-1的模拟结构中氢气与不饱和金属位点之间的相互作用。这些相互作用具有静电/色散混合性质，这些成分的相对大小取决于金属中心。发现含镁和锌的MOFs具有最强的结合力，总相互作用能为-4.5千卡/摩尔（-1）。
