Interaction of CO2 and CH4 with functionalized periodic mesoporous phenylene–silica : periodic DFT calculations and gas adsorption seasurements

Lourenço, Mirtha A. O. and Siquet, Christophe and Sardo, Mariana and Mafra, Luís and Pires, João and Jorge, Miguel and Pinto, Moisés L. and Ferreira, Paula and Gomes, José R. B. (2016) Interaction of CO2 and CH4 with functionalized periodic mesoporous phenylene–silica : periodic DFT calculations and gas adsorption seasurements. Journal of Physical Chemistry C, 120 (7). pp. 3863-3875. ISSN 1932-7447 (https://doi.org/10.1021/acs.jpcc.5b11844)

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Abstract

Non-functionalized and functionalized periodic mesoporous phenylene-silicas (Ph-PMOs) with different kinds of amine groups were prepared and their capacity to uptake CO2 and CH4 molecules were experimentally evaluated considering biogas upgrading. It was found that aminopropyl groups grafted to the free silanols of the Ph-PMO displayed the highest selectivity for CO2 gas, adsorbing 26.1 times more CO2 than CH4 at 25 ºC. The interaction effect of the surface of these materials with the CO2 or CH4 molecules was obtained through the calculation of the Henry constants, and the adsorption mechanisms involved were elucidated from density functional theory calculations. The good synergy between experimental gas adsorption and computational studies suggests that the latter can be used to guide the experimental synthesis of more effective materials. Thus, our computational studies were extended to PMOs with other functional groups having different polarity for predicting interaction energies with CO2 and thus identifying the most promising candidates for experimental synthesis.

ORCID iDs

Lourenço, Mirtha A. O., Siquet, Christophe, Sardo, Mariana, Mafra, Luís, Pires, João, Jorge, Miguel ORCID logoORCID: https://orcid.org/0000-0003-3009-4725, Pinto, Moisés L., Ferreira, Paula and Gomes, José R. B.;
  • Item type:Article
    ID code:55415
    Dates:
    Date
    Event
    25 February 2016
    Published
    26 January 2016
    Published Online
    26 January 2016
    Accepted
    Notes:This document is the Accepted Manuscript version of a Published Work that appeared in final form in Journal of Physical Chemistry C, © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see http://dx.doi.org/10.1021/acs.jpcc.5b11844
    Subjects:Technology > Chemical engineering
    Department:Faculty of Engineering > Chemical and Process Engineering
    Depositing user: Pure Administrator
    Date deposited:02 Feb 2016 13:34
    Last modified:13 Nov 2024 01:12
    Related URLs:
    URI:https://strathprints.strath.ac.uk/id/eprint/55415
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