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
![]()
|
PDF (Toda-etal-CPL2-13-comparative-pm2-and-dft-study)
Toda_etal_CPL2_13_comparative_pm2_and_dft_study.pdf Accepted Author Manuscript Download (1MB)| Preview |
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.
Creators(s): |
Toda, Jordi, Fischer, Michael, Jorge, Miguel ![]() | Item type: | Article |
---|---|
ID code: | 47688 |
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 |
Keywords: | water molecules, metal–organic framework, simultaneous adsorption, Chemical engineering, Physics and Astronomy(all), Physical and Theoretical Chemistry |
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 Jan 2021 21:12 |
Related URLs: | |
URI: | https://strathprints.strath.ac.uk/id/eprint/47688 |
Export data: |