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Selectivity for CO2 over CH4 on a functionalized periodic mesoporous phenylene-silica explained by transition state theory Kunkel, Christian Viñes Solana, Francesc Lourenco, Mirtha A. O. Ferreira, Paula Gomes, José R. B. Illas i Riera, Francesc Adsorció Absorció de gasos Teoria del funcional de densitat Diòxid de carboni Adsorption Absorption of gases Density functionals Carbon dioxide 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. 2020-06-16T11:17:03Z 2020-06-16T11:17:03Z 2017-03-01 2020-06-16T11:17:03Z info:eu-repo/semantics/article info:eu-repo/semantics/acceptedVersion Versió postprint del document publicat a: https://doi.org/10.1016/j.cplett.2017.01.033 Chemical Physics Letters, 2017, vol. 671, p. 161-164 https://doi.org/10.1016/j.cplett.2017.01.033 cc-by-nc-nd (c) Elsevier B.V., 2017 http://creativecommons.org/licenses/by-nc-nd/3.0/es info:eu-repo/semantics/openAccess Elsevier B.V. Articles publicats en revistes (Ciència dels Materials i Química Física)