Kunkel, ChristianViñes Solana, FrancescLourenco, Mirtha A. O.Ferreira, PaulaGomes, José R. B.Illas i Riera, Francesc2020-06-162020-06-162017-03-010009-2614https://hdl.handle.net/2445/165804Efficient 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.4 p.application/pdfengcc-by-nc-nd (c) Elsevier B.V., 2017http://creativecommons.org/licenses/by-nc-nd/3.0/esAdsorcióAbsorció de gasosTeoria del funcional de densitatDiòxid de carboniAdsorptionAbsorption of gasesDensity functionalsCarbon dioxideinfo:eu-repo/semantics/article6762272020-06-16info:eu-repo/semantics/openAccess