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http://hdl.handle.net/10773/21055
Title: | Interaction of atmospheric gases with ETS-10: A DFT study |
Author: | Pillai, Renjith S. Jorge, Miguel Gomes, Jose R. B. |
Keywords: | MICROPOROUS TITANOSILICATE ETS-10 GENERALIZED GRADIENT APPROXIMATION MOLECULAR-SIEVE EXCHANGED ETS-10 TITANIUM SILICATE AB-INITIO BASIS-SET VIBRATIONAL SPECTROSCOPY CORRELATION-ENERGY CARBON-DIOXIDE |
Issue Date: | 2014 |
Publisher: | ELSEVIER SCIENCE BV |
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. |
Peer review: | yes |
URI: | http://hdl.handle.net/10773/21055 |
DOI: | 10.1016/j.micromeso.2014.01.022 |
ISSN: | 1387-1811 |
Publisher Version: | 10.1016/j.micromeso.2014.01.022 |
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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