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http://hdl.handle.net/10773/21055
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DC Field | Value | Language |
---|---|---|
dc.contributor.author | Pillai, Renjith S. | pt |
dc.contributor.author | Jorge, Miguel | pt |
dc.contributor.author | Gomes, Jose R. B. | pt |
dc.date.accessioned | 2017-12-07T20:08:53Z | - |
dc.date.issued | 2014 | pt |
dc.identifier.issn | 1387-1811 | pt |
dc.identifier.uri | http://hdl.handle.net/10773/21055 | - |
dc.description.abstract | Density functional theory (DFT) was used to optimize the geometries and calculate the enthalpies for the interactions between polar (H2O), quadrupolar (CO2 and N-2), and apolar (H-2 and CH4) atmospheric gases with a cluster model of the Engelhard titanosilicate ETS-10 having sodium extra framework cations (Na-ETS-10). The DFT calculations were performed with different exchange-correlation functionals and were corrected for the basis set superposition error with the counterpoise method. The calculated enthalpies for the interaction of the five gases with Na-ETS-10 decrease in the order H2O > CO2 >> N-2 approximate to CH4 > H-2 and compare well with experimental data available in the literature. The enthalpies calculated at the M06-L/6-31++G(d,p) level of theory for the two extreme cases, i.e., strongest and weakest interactions, are 60.6 kl/mol ((HO)-O-2) and 12.2 kJ/mol (H2O). Additionally, the calculated vibrational frequencies are in very good agreement, within the approximations of the method, with the characteristic vibrational modes of ETS-10 and of the interactions of gases with Na+ in the 12-membered channel in ETS-10. (C) 2014 Elsevier Inc. All rights reserved. | pt |
dc.language.iso | eng | pt |
dc.publisher | ELSEVIER SCIENCE BV | pt |
dc.relation | info:eu-repo/grantAgreement/FCT/5876-PPCDTI/100476/PT | pt |
dc.relation | info:eu-repo/grantAgreement/FCT/COMPETE/132937/PT | pt |
dc.relation | info:eu-repo/grantAgreement/FCT/COMPETE/132936/PT | pt |
dc.relation | info:eu-repo/grantAgreement/FCT/SFRH/SFRH%2FBPD%2F70283%2F2010/PT | pt |
dc.rights | restrictedAccess | por |
dc.subject | MICROPOROUS TITANOSILICATE ETS-10 | pt |
dc.subject | GENERALIZED GRADIENT APPROXIMATION | pt |
dc.subject | MOLECULAR-SIEVE | pt |
dc.subject | EXCHANGED ETS-10 | pt |
dc.subject | TITANIUM SILICATE | pt |
dc.subject | AB-INITIO | pt |
dc.subject | BASIS-SET | pt |
dc.subject | VIBRATIONAL SPECTROSCOPY | pt |
dc.subject | CORRELATION-ENERGY | pt |
dc.subject | CARBON-DIOXIDE | pt |
dc.title | Interaction of atmospheric gases with ETS-10: A DFT study | pt |
dc.type | article | pt |
dc.peerreviewed | yes | pt |
ua.distribution | international | pt |
degois.publication.firstPage | 38 | pt |
degois.publication.lastPage | 45 | pt |
degois.publication.title | MICROPOROUS AND MESOPOROUS MATERIALS | pt |
degois.publication.volume | 190 | pt |
dc.date.embargo | 10000-01-01 | - |
dc.relation.publisherversion | 10.1016/j.micromeso.2014.01.022 | pt |
dc.identifier.doi | 10.1016/j.micromeso.2014.01.022 | pt |
Appears in Collections: | CICECO - Artigos |
Files in This Item:
File | Description | Size | Format | |
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Interaction of atmospheric gases with ETS-10 A DFT study_10.1016j.micromeso.2014.01.022.pdf | 1.42 MB | Adobe PDF |
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