Interaction of atmospheric gases with ETS-10 : a DFT study
Pillai, Renjith S and Jorge, Miguel and Gomes, Jose R. B. (2014) Interaction of atmospheric gases with ETS-10 : a DFT study. Microporous and Mesoporous Materials, 190. 38–45. ISSN 1387-1811 (https://doi.org/10.1016/j.micromeso.2014.01.022)
Preview |
PDF.
Filename: ETS_10_accepted.pdf
Accepted Author Manuscript Download (2MB)| Preview |
Abstract
Density functional theory (DFT) was used to optimize the geometries and calculate the enthalpies for the interactions between polar (H2O), quadrupolar (CO2 and N2), and apolar (H2 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 ≫ N2 ≈ CH4 > H2 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 kJ/mol (H2O) and −12.2 kJ/mol (H2). 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.
ORCID iDs
Pillai, Renjith S, Jorge, Miguel ORCID: https://orcid.org/0000-0003-3009-4725 and Gomes, Jose R. B.;-
-
Item type: Article ID code: 47738 Dates: DateEvent15 May 2014Published29 January 2014Published Online21 January 2014AcceptedNotes: NOTICE: this is the author’s version of a work that was accepted for publication in Microporous and Mesoporous Materials. 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 in Microporous and Mesoporous Materials, [VOL190, (15/05/14)] DOI:10.1016/j.micromeso.2014.01.022 Subjects: Technology > Chemical engineering Department: Faculty of Engineering > Chemical and Process Engineering Depositing user: Pure Administrator Date deposited: 01 May 2014 17:37 Last modified: 08 Nov 2024 01:33 URI: https://strathprints.strath.ac.uk/id/eprint/47738