Sorption of H_2 to Open Metal Sites in a Metal?Organic Framework: A Symmetry-Adapted Perturbation Theory Analysis

Joshua J. Goings; Suzanna M. Ohlsen; Kara M. Blaisdell; Daniel P. Schofield

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Sorption of H_2 to Open Metal Sites in a Metal?Organic Framework: A Symmetry-Adapted Perturbation Theory Analysis

机译：H_2在金属有机框架中吸附到开放金属位点的对称扰动理论分析

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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).

机译：金属有机框架（MOF）作为气体存储和分离的材料显示出巨大的希望。许多MOF结构具有开放的金属位点，这些位点允许气体分子与金属中心的配位。在这项工作中，我们使用耦合簇和对称自适应扰动理论来研究基于MOF HKUST-1的氢气和模拟结构中不饱和金属位点之间的相互作用。相互作用具有静电/分散混合性质，这些成分的相对大小取决于金属中心。对于含镁和锌的MOF，发现最强的结合力，总相互作用能为？4.5 kcal mol〜（？1）。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2014年第35期|共7页
作者
Joshua J. Goings; Suzanna M. Ohlsen; Kara M. Blaisdell; Daniel P. Schofield;
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正文语种 eng
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Sorption; Open; Metal;

机译：吸附;开放;金属;

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1. Sorption of H_2 to Open Metal Sites in a Metal?Organic Framework: A Symmetry-Adapted Perturbation Theory Analysis [J] . Joshua J. Goings, Suzanna M. Ohlsen, Kara M. Blaisdell, The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2014,第35期

机译：H_2在金属有机框架中吸附到开放金属位点的对称扰动理论分析
2. Enhanced H_2 Adsorption In Isostructural Metal-organic Frameworks With Open Metal Sites: Strong Dependence Of The Binding Strength On Metal Ions [J] . Wei Zhou, Hui Wu, Taner Yildirim Journal of the American Chemical Society . 2008,第46期

机译：具有开放金属位点的同构金属有机骨架中增强的H_2吸附：结合强度对金属离子的强烈依赖
3. M_2(m-dobdc) (M = Mg, Mn, Fe, Co, Ni) Metal-Organic Frameworks Exhibiting Increased Charge Density and Enhanced H_2 Binding at the Open Metal Sites [J] . Matthew T. Kapelewski, Stephen J. Geier, Matthew R. Hudson, Journal of the American Chemical Society . 2014,第34期

机译：M_2（m-dobdc）（M = Mg，Mn，Fe，Co，Ni）金属有机骨架在开放金属位点上具有更高的电荷密度和增强的H_2结合力
4. Understanding the Crystal Structure of Heterometallic Metal-Organic Frameworks in Cadmium Imidazolate Framework-1 with Periodic Density Functional Theory [C] . Fajar I. Pambudi, Kristiana Fajariatr International Conference on Science and Technology . 2021

机译：理解亚咪唑酯框架框架-1中杂象金属 - 有机骨架的晶体结构，周期性密度函数理论
5. Bimetallic Active Sites in Metal-Organic Frameworks: Harnessing Bimetallic Cooperativity for Chemoselective Transformations [D] . Desai, Sai Puneet. 2020

机译：金属有机框架中的双金属活性位点：利用化学选择性转化的双金属合作
6. Metal-Organic Frameworks to Metal/Metal Oxide Embedded Carbon Matrix: Synthesis Characterization and Gas Sorption Properties [O] . Jiun-Jen Chen, Ya-Ting Chen, Duraisamy Senthil Raja, 2015

机译：金属/金属氧化物嵌入的碳基体的金属有机骨架：合成表征和气体吸附性能
7. High H_2 Uptake in Li-, Na-, K-Metalated Covalent Organic Frameworks and Metal Organic Frameworks at 298 K [O] . Mendoza-Cortés José L., Han Sang Soo, Goddard William A. III 2012

机译：Li，Na，K金属共价有机骨架和金属有机骨架中的H_2吸收量高达298 K

Sorption of H_2 to Open Metal Sites in a Metal?Organic Framework: A Symmetry-Adapted Perturbation Theory Analysis

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