TY - JOUR
T1 - Water adsorption on a copper formate paddlewheel model of CuBTC
T2 - a comparative MP2 and DFT study
AU - Toda, Jordi
AU - Fischer, Michael
AU - Jorge, Miguel
AU - Gomes, Jose R. B.
N1 - Notice: This is the author’s version of a work that was accepted for publication in Chemical Physics Letters. Changes resulting from the publishing process, such as peer review, editing, corrections, structural formatting, and other quality control mechanisms may not be reflected in this document. Changes may have been made to this work since it was submitted for publication. A definitive version was subsequently published: Water adsorption on a copper formate paddlewheel model of CuBTC: a comparative MP2 and DFT study
Toda, J., Fischer, M., Jorge, M. & Gomes, J. R. B. 5 Nov 2013 In : Chemical Physics Letters. 587, p. 7-13. DOI: 10.1016/j.cplett.2013.09.049
PY - 2013/11/5
Y1 - 2013/11/5
N2 - 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.
AB - 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.
KW - water molecules
KW - metal–organic framework
KW - simultaneous adsorption
UR - http://www.journals.elsevier.com/chemical-physics-letters
U2 - 10.1016/j.cplett.2013.09.049
DO - 10.1016/j.cplett.2013.09.049
M3 - Article
SN - 0009-2614
VL - 587
SP - 7
EP - 13
JO - Chemical Physics Letters
JF - Chemical Physics Letters
ER -