Theoretical Chemistry Accounts

, Volume 120, Issue 4–6, pp 543–550 | Cite as

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

  • Agnieszka Kuc
  • Thomas Heine
  • Gotthard Seifert
  • Hélio A. Duarte
Regular Article

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).

Keywords

London dispersion Electrostatic interaction IRMOF-1 MP2 DFT Hydrogen storage 

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Copyright information

© Springer-Verlag 2008

Authors and Affiliations

  • Agnieszka Kuc
    • 1
  • Thomas Heine
    • 1
    • 2
  • Gotthard Seifert
    • 1
  • Hélio A. Duarte
    • 3
  1. 1.Physikalische ChemieTechnische Universität DresdenDresdenGermany
  2. 2.School of Engineering and SciencesJacobs University BremenBremenGermany
  3. 3.Grupo de Pesquisa em Química InorgânicaTeórica, Departamento de Química, ICExUniversidade Federal de Minas GeraisBelo HorizonteBrazil

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