Interaction of hydrogen with MOF-5

Silvia Bordiga, Jenny G. Vitillo, Gabriele Ricchiardi, Laura Regli, Donate Cocina, Adriano Zecchina, Bjørnar Arstad, Morten Bjørgen, Jasmina Hafizovic, Karl Fetter Lillerud

Research output: Contribution to journalArticlepeer-review

144 Scopus citations

Abstract

Hydrogen storage is among the most demanding challenges in the hydrogen-based energy cycle. One proposed strategy for hydrogen storage is based on physisorption on high surface area solids such as metal-organic frameworks (MOFs). Within this class of materials, MOF-5 has been the first structure studied for hydrogen storage. The IR spectroscopy of adsorbed H2 performed at 15 K and ab initio calculations show that the adsorptive properties of this material are mainly due to dispersive interactions with the internal wall structure and to weak electrostatic forces associated with O 13Zn4 clusters. Calculated and measured binding enthalpies are between 2.26 and 3.5 kJ/mol, in agreement with the H2 rotational barriers reported in the literature. A minority of binding sites with higher adsorption enthalpy (7.4 kJ/mol) is also observed. These species are probably associated with OH groups on the external surfaces present as termini of the microcrystals.

Original languageEnglish (US)
Pages (from-to)18237-18242
Number of pages6
JournalJournal of Physical Chemistry B
Volume109
Issue number39
DOIs
StatePublished - Oct 6 2005

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