On the nature of the interaction between H2 and metal-organic frameworks

Agnieszka Kuc; Thomas Heine; Gotthard Seifert; Hélio A. Duarte

doi:10.1007/s00214-008-0439-2

On the nature of the interaction between H₂ and metal-organic frameworks

Agnieszka Kuc, Thomas Heine, Gotthard Seifert, Hélio A. Duarte

Department of Chemistry

Research output: Contribution to journal › Article › peer-review

8 Citations (Scopus)

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).

Original language	English
Pages (from-to)	543-550
Number of pages	8
Journal	Theoretical Chemistry Accounts
Volume	120
Issue number	4-6
DOIs	https://doi.org/10.1007/s00214-008-0439-2
Publication status	Published - 2008 Jul

All Science Journal Classification (ASJC) codes

Physical and Theoretical Chemistry

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10.1007/s00214-008-0439-2

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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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AU - Seifert, Gotthard

AU - Duarte, Hélio A.

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AB - 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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JO - Theoretical Chemistry Accounts

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ER -

On the nature of the interaction between H₂ and metal-organic frameworks

Abstract

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