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dc.contributor | Universitat de Barcelona |
---|---|
dc.contributor.author | Kunkel, Christian |
dc.contributor.author | Viñes Solana, Francesc |
dc.contributor.author | Illas i Riera, Francesc |
dc.date | 2017-12-20T14:45:27Z |
dc.date | 2017-12-20T14:45:27Z |
dc.date | 2016-01 |
dc.date | 2017-12-20T14:45:27Z |
dc.identifier.citation | 1754-5692 |
dc.identifier.citation | 657770 |
dc.identifier.uri | http://hdl.handle.net/2445/118836 |
dc.description.abstract | The capture and activation of the greenhouse gas carbon dioxide (CO2) is a prerequisite to its catalytic reforming or breakdown. Here we report, by means of density functional theory calculations including dispersive forces, that transition metal carbides (TMC; TM = Ti, Zr, Hf, Nb, Ta, Mo) are able to uptake and activate CO2 on their most-stable (001) surfaces with considerable adsorption strength. Estimations of adsorption and desorption rates predict a capture of CO2 at ambient temperature and even low partial pressures, suggesting TMCs as potential materials for CO2 abatement |
dc.format | 4 p. |
dc.format | application/pdf |
dc.language.iso | eng |
dc.publisher | Royal Society of Chemistry |
dc.relation | Reproducció del document publicat a: https://doi.org/10.1039/C5EE03649F |
dc.relation | Energy & Environmental Science, 2016, vol. 9, num. 1, p. 141-144 |
dc.relation | https://doi.org/10.1039/C5EE03649F |
dc.rights | cc-by (c) Kunkel, Christian et al., 2016 |
dc.rights | info:eu-repo/semantics/openAccess |
dc.rights | http://creativecommons.org/licenses/by/3.0/es |
dc.subject | Teoria del funcional de densitat |
dc.subject | Diòxid de carboni |
dc.subject | Metalls de transició |
dc.subject | Density functionals |
dc.subject | Carbon dioxide |
dc.subject | Transition metals |
dc.title | Transition Metal Carbides as Novel Materials for CO2 Capture, Storage, and Activation |
dc.type | info:eu-repo/semantics/article |
dc.type | info:eu-repo/semantics/publishedVersion |