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

Toda, Jordi and Fischer, Michael and Jorge, Miguel and Gomes, Jose R. B. (2013) Water adsorption on a copper formate paddlewheel model of CuBTC : a comparative MP2 and DFT study. Chemical Physics Letters, 587. pp. 7-13. ISSN 0009-2614

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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.