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

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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.
Original languageEnglish
Pages (from-to)7-13
Number of pages7
JournalChemical Physics Letters
Volume587
DOIs
Publication statusPublished - 5 Nov 2013

Keywords

  • water molecules
  • metal–organic framework
  • simultaneous adsorption

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