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http://hdl.handle.net/10773/20414| Title: | Water adsorption on a copper formate paddlewheel model of CuBTC: A comparative MP2 and DFT study |
| Author: | Toda, Jordi Fischer, Michael Jorge, Miguel Gomes, Jose R. B. |
| Keywords: | METAL-ORGANIC FRAMEWORKS GENERALIZED GRADIENT APPROXIMATION HYBRID DENSITY FUNCTIONALS NONCOVALENT INTERACTIONS THERMOCHEMICAL KINETICS DISPERSION CORRECTIONS CORRELATION-ENERGY EXCHANGE CU-3(BTC)(2) SITES |
| Issue Date: | 2013 |
| Publisher: | ELSEVIER SCIENCE BV |
| Abstract: | Simultaneous adsorption of two water molecules on open metal sites of the HKUST-1 metal-organic framework (MOF), modeled with a Cu-2(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. (C) 2013 Elsevier B. V. All rights reserved. |
| Peer review: | yes |
| URI: | http://hdl.handle.net/10773/20414 |
| DOI: | 10.1016/j.cplett.2013.09.049 |
| ISSN: | 0009-2614 |
| Publisher Version: | 10.1016/j.cplett.2013.09.049 |
| Appears in Collections: | CICECO - Artigos |
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| File | Description | Size | Format | |
|---|---|---|---|---|
| Water adsorption on a copper formate paddlewheel model of CuBTC A comparative MP2 and DFT study_10.1016j.cplett.2013.09.049.pdf | 861.63 kB | Adobe PDF |  |
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