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http://hdl.handle.net/2445/166171
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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 | Illas i Riera, Francesc | - |
dc.date.accessioned | 2020-06-18T07:43:38Z | - |
dc.date.available | 2020-06-18T07:43:38Z | - |
dc.date.issued | 2017-12-22 | - |
dc.identifier.issn | 2574-0962 | - |
dc.identifier.uri | http://hdl.handle.net/2445/166171 | - |
dc.description.abstract | The separation of carbon dioxide (CO2) from methane (CH4) is critical in biogas upgrading, requiring materials with high selectivity toward one of the two gas components. Hereby we show, by means of density functional theory based calculations including dispersive forces description, the distinct interaction of CO2 and CH4 with the most stable (001) surfaces of seven transition metal carbides (TMC; TM = Ti, Zr, Hf, V, Nb, Ta, and Mo). Transition state theory derived ad-/desorption rates suggest a very high CO2 uptake and selectivity over CH4 even at ambient temperature and low partial gas pressures. | - |
dc.format.extent | 5 p. | - |
dc.format.mimetype | application/pdf | - |
dc.language.iso | eng | - |
dc.publisher | American Chemical Society | - |
dc.relation.isformatof | Versió postprint del document publicat a: https://doi.org/10.1021/acsaem.7b00086 | - |
dc.relation.ispartof | ACS Applied Energy Materials, 2017, vol. 1, num. 1, p. 43-47 | - |
dc.relation.uri | https://doi.org/10.1021/acsaem.7b00086 | - |
dc.rights | (c) American Chemical Society , 2017 | - |
dc.source | Articles publicats en revistes (Ciència dels Materials i Química Física) | - |
dc.subject.classification | Carburs | - |
dc.subject.classification | Biogàs | - |
dc.subject.classification | Teoria del funcional de densitat | - |
dc.subject.classification | Metalls de transició | - |
dc.subject.other | Carbides | - |
dc.subject.other | Biogas | - |
dc.subject.other | Density functionals | - |
dc.subject.other | Transition metals | - |
dc.title | Biogas upgrading by transition metal carbides | - |
dc.type | info:eu-repo/semantics/article | - |
dc.type | info:eu-repo/semantics/acceptedVersion | - |
dc.identifier.idgrec | 683383 | - |
dc.date.updated | 2020-06-18T07:43:39Z | - |
dc.relation.projectID | info:eu-repo/grantAgreement/EC/H2020/676580/EU//NoMaD | - |
dc.rights.accessRights | info:eu-repo/semantics/openAccess | - |
Appears in Collections: | Articles publicats en revistes (Ciència dels Materials i Química Física) |
Files in This Item:
File | Description | Size | Format | |
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683383.pdf | 2.21 MB | Adobe PDF | View/Open |
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