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DC Field | Value | Language |
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dc.contributor.author | Kunkel, Christian | - |
dc.contributor.author | Viñes Solana, Francesc | - |
dc.contributor.author | Lourenco, Mirtha A. O. | - |
dc.contributor.author | Ferreira, Paula | - |
dc.contributor.author | Gomes, José R. B. | - |
dc.contributor.author | Illas i Riera, Francesc | - |
dc.date.accessioned | 2020-06-16T11:17:03Z | - |
dc.date.available | 2020-06-16T11:17:03Z | - |
dc.date.issued | 2017-03-01 | - |
dc.identifier.issn | 0009-2614 | - |
dc.identifier.uri | http://hdl.handle.net/2445/165804 | - |
dc.description.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. | - |
dc.format.extent | 4 p. | - |
dc.format.mimetype | application/pdf | - |
dc.language.iso | eng | - |
dc.publisher | Elsevier B.V. | - |
dc.relation.isformatof | Versió postprint del document publicat a: https://doi.org/10.1016/j.cplett.2017.01.033 | - |
dc.relation.ispartof | Chemical Physics Letters, 2017, vol. 671, p. 161-164 | - |
dc.relation.uri | https://doi.org/10.1016/j.cplett.2017.01.033 | - |
dc.rights | cc-by-nc-nd (c) Elsevier B.V., 2017 | - |
dc.rights.uri | http://creativecommons.org/licenses/by-nc-nd/3.0/es | - |
dc.source | Articles publicats en revistes (Ciència dels Materials i Química Física) | - |
dc.subject.classification | Adsorció | - |
dc.subject.classification | Absorció de gasos | - |
dc.subject.classification | Teoria del funcional de densitat | - |
dc.subject.classification | Diòxid de carboni | - |
dc.subject.other | Adsorption | - |
dc.subject.other | Absorption of gases | - |
dc.subject.other | Density functionals | - |
dc.subject.other | Carbon dioxide | - |
dc.title | Selectivity for CO2 over CH4 on a functionalized periodic mesoporous phenylene-silica explained by transition state theory | - |
dc.type | info:eu-repo/semantics/article | - |
dc.type | info:eu-repo/semantics/acceptedVersion | - |
dc.identifier.idgrec | 676227 | - |
dc.date.updated | 2020-06-16T11:17:03Z | - |
dc.rights.accessRights | info:eu-repo/semantics/openAccess | - |
Appears in Collections: | Articles publicats en revistes (Ciència dels Materials i Química Física) |
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File | Description | Size | Format | |
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676227.pdf | 4.23 MB | Adobe PDF | View/Open |
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