Interaction of atmospheric gases with ETS-10 : a DFT study

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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)

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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 logoORCID: https://orcid.org/0000-0003-3009-4725 and Gomes, Jose R. B.;
  • Item type:Article
    ID code:47738
    Dates:
    Date
    Event
    15 May 2014
    Published
    29 January 2014
    Published Online
    21 January 2014
    Accepted
    Notes: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:22 Nov 2024 01:08
    URI:https://strathprints.strath.ac.uk/id/eprint/47738
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