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Title: Selectivity for CO2 over CH4 on a functionalized periodic mesoporous phenylene-silica explained by transition state theory
Author: Kunkel, Christian
Viñes Solana, Francesc
Lourenco, Mirtha A. O.
Ferreira, Paula
Gomes, Jose R. B.
Illas i Riera, Francesc
Keywords: Adsorció
Absorció de gasos
Teoria del funcional de densitat
Diòxid de carboni
Absorption of gases
Density functionals
Carbon dioxide
Issue Date: 1-Mar-2017
Publisher: Elsevier B.V.
Abstract: Efficient separation of CO2/CH4 is critical in biogas upgrading, requiring highly selective adsorbents. Based on the adsorption energies of 0.30 and 0.14 eV, previously calculated by dispersion corrected density functional theory for adsorption/desorption of CO2 and CH4 on the functionalized periodic mesoporous phenylene-silica material APTMS@Ph-PMO, respectively, transition state theory rates were derived and used to simulate the adsorption/desorption rates of these two gases on APTMS@Ph-PMO. The latter yielded an estimation of initial CO2/CH4 selectivity at various temperatures. At T= 298 K, selectivity of 32.2 agrees to an experimental value of 26.1, which validates the method used for evaluating CO2/CH4 adsorption selectivities. 2017 Elsevier B.V. All rights reserved.
Note: Versió postprint del document publicat a:
It is part of: Chemical Physics Letters, 2017, vol. 671, p. 161-164
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ISSN: 0009-2614
Appears in Collections:Articles publicats en revistes (Ciència dels Materials i Química Física)

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