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On the nature of the interaction between H2 and metal-organic frameworks |
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| Authors: | Agnieszka Kuc Thomas Heine Gotthard Seifert Hélio A Duarte |
| Institution: | 1. Physikalische Chemie, Technische Universit?t Dresden, 01062, Dresden, Germany 2. School of Engineering and Sciences, Jacobs University Bremen, 28759, Bremen, Germany 3. Grupo de Pesquisa em Química InorganicaTeórica, Departamento de Química, ICEx, Universidade Federal de Minas Gerais, Belo Horizonte, MG, 31.270-901, Brazil |
| Abstract: | The mechanism of adsorption of molecular hydrogen (H2) on IRMOF-1 is studied at the MP2 level. The role of the two principal MOF components, the inorganic connector and the organic linker, for H2 adsorption is evaluated. Correlation methods and large basis sets are necessary to describe correctly the weak interactions (London dispersion) and to account for the polarisability of H2. We proof that the electrostatic interactions have a negligible contribution to the interaction energy and the adsorption mechanism is governed by London dispersion (3–5 kJ mol?1). |
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