H2 Adsorption in Metal-Organic Frameworks: Dispersion or Electrostatic Interactions?

H2 Adsorption in Metal-Organic Frameworks: Dispersion or Electrostatic Interactions?

The role of the two principal metal‐organic framework (MOF) components, the inorganic connector and the organic linker (see scheme), is studied at DFT and ab initio (HF and MP2) levels. We prove that electrostatic interactions (polar MOF connector with induced dipole on H2) have a negligible contrib...

Ausführliche Beschreibung

Gespeichert in:
Bibliographische Detailangaben
Veröffentlicht in:Chemistry : a European journal 2008-07, Vol.14 (22), p.6597-6600
Hauptverfasser: Kuc, Agnieszka, Heine, Thomas, Seifert, Gotthard, Duarte, Hélio A.
Format: Artikel
Sprache:eng
Schlagworte:
ab initio calculations
adsorption
electrostatic interactions
hydrogen
metal-organic frameworks
Online-Zugang:Volltext
Tags: Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
Beschreibung
Zusammenfassung:The role of the two principal metal‐organic framework (MOF) components, the inorganic connector and the organic linker (see scheme), is studied at DFT and ab initio (HF and MP2) levels. We prove that electrostatic interactions (polar MOF connector with induced dipole on H2) have a negligible contribution to the interaction energy, but many sites show appreciable London dispersion attraction to H2 (3–5 kJ mol−1).
ISSN:0947-6539
1521-3765
DOI:10.1002/chem.200800878