Please use this identifier to cite or link to this item:
http://hdl.handle.net/10773/20414
Full metadata record
DC Field | Value | Language |
---|---|---|
dc.contributor.author | Toda, Jordi | pt |
dc.contributor.author | Fischer, Michael | pt |
dc.contributor.author | Jorge, Miguel | pt |
dc.contributor.author | Gomes, Jose R. B. | pt |
dc.date.accessioned | 2017-12-07T19:46:20Z | - |
dc.date.issued | 2013 | pt |
dc.identifier.issn | 0009-2614 | pt |
dc.identifier.uri | http://hdl.handle.net/10773/20414 | - |
dc.description.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. | pt |
dc.language.iso | eng | pt |
dc.publisher | ELSEVIER SCIENCE BV | pt |
dc.relation | info:eu-repo/grantAgreement/FCT/COMPETE/132936/PT | pt |
dc.rights | restrictedAccess | por |
dc.subject | METAL-ORGANIC FRAMEWORKS | pt |
dc.subject | GENERALIZED GRADIENT APPROXIMATION | pt |
dc.subject | HYBRID DENSITY FUNCTIONALS | pt |
dc.subject | NONCOVALENT INTERACTIONS | pt |
dc.subject | THERMOCHEMICAL KINETICS | pt |
dc.subject | DISPERSION CORRECTIONS | pt |
dc.subject | CORRELATION-ENERGY | pt |
dc.subject | EXCHANGE | pt |
dc.subject | CU-3(BTC)(2) | pt |
dc.subject | SITES | pt |
dc.title | Water adsorption on a copper formate paddlewheel model of CuBTC: A comparative MP2 and DFT study | pt |
dc.type | article | pt |
dc.peerreviewed | yes | pt |
ua.distribution | international | pt |
degois.publication.firstPage | 7 | pt |
degois.publication.lastPage | 13 | pt |
degois.publication.title | CHEMICAL PHYSICS LETTERS | pt |
degois.publication.volume | 587 | pt |
dc.date.embargo | 10000-01-01 | - |
dc.relation.publisherversion | 10.1016/j.cplett.2013.09.049 | pt |
dc.identifier.doi | 10.1016/j.cplett.2013.09.049 | pt |
Appears in Collections: | CICECO - Artigos |
Files in This Item:
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 |
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.