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 (https://doi.org/10.1016/j.cplett.2013.09.049)

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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.

  • Item type:Article
    ID code:47688
    Dates:
    Date
    Event
    5 November 2013
    Published
    Notes: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
    Subjects:Technology > Chemical engineering
    Department:Faculty of Engineering > Chemical and Process Engineering
    Depositing user: Pure Administrator
    Date deposited:30 Apr 2014 11:02
    Last modified:20 Apr 2024 00:20
    Related URLs:
    URI:https://strathprints.strath.ac.uk/id/eprint/47688
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