Water adsorption on a copper formate paddlewheel model of CuBTC: a comparative MP2 and DFT study

Jordi Toda, Michael Fischer, Miguel Jorge, Jose R. B. Gomes

Research output: Contribution to journalArticle

30 Citations (Scopus)

Abstract

Simultaneous adsorption of two water molecules on open metal sites of the HKUST-1 metal–organic framework (MOF), modeled with a Cu2(HCOO)4 cluster, was studied by means of density functional theory (DFT) and second-order Moller–Plesset (MP2) approaches together with correlation consistent basis sets. Experimental geometries and MP2 energetic data extrapolated to the complete basis set limit were used as benchmarks for testing the accuracy of several different exchange–correlation functionals in the correct description of the water–MOF interaction. M06-L and some LC-DFT methods arise as the most appropriate in terms of the quality of geometrical data, energetic data and computational resources needed.
LanguageEnglish
Pages7-13
Number of pages7
JournalChemical Physics Letters
Volume587
DOIs
Publication statusPublished - 5 Nov 2013

Fingerprint

formic acid
formates
Density functional theory
Copper
Metals
density functional theory
Adsorption
copper
adsorption
Water
metals
water
functionals
resources
Molecules
Geometry
Testing
geometry
molecules

Keywords

  • water molecules
  • metal–organic framework
  • simultaneous adsorption

Cite this

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abstract = "Simultaneous adsorption of two water molecules on open metal sites of the HKUST-1 metal–organic framework (MOF), modeled with a Cu2(HCOO)4 cluster, was studied by means of density functional theory (DFT) and second-order Moller–Plesset (MP2) approaches together with correlation consistent basis sets. Experimental geometries and MP2 energetic data extrapolated to the complete basis set limit were used as benchmarks for testing the accuracy of several different exchange–correlation functionals in the correct description of the water–MOF interaction. M06-L and some LC-DFT methods arise as the most appropriate in terms of the quality of geometrical data, energetic data and computational resources needed.",
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Water adsorption on a copper formate paddlewheel model of CuBTC : a comparative MP2 and DFT study. / Toda, Jordi; Fischer, Michael; Jorge, Miguel; Gomes, Jose R. B.

In: Chemical Physics Letters, Vol. 587, 05.11.2013, p. 7-13.

Research output: Contribution to journalArticle

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