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

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

Research output: Contribution to journalArticlepeer-review

8 Citations (Scopus)


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 languageEnglish
Pages (from-to)543-550
Number of pages8
JournalTheoretical Chemistry Accounts
Issue number4-6
Publication statusPublished - 2008 Jul

All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry


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