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Transition Metal Carbides as Novel Materials for CO2 Capture, Storage, and Activation Kunkel, Christian Viñes Solana, Francesc Illas i Riera, Francesc Teoria del funcional de densitat Diòxid de carboni Metalls de transició Density functionals Carbon dioxide Transition metals 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 2017-12-20T14:45:27Z 2017-12-20T14:45:27Z 2016-01 2017-12-20T14:45:27Z info:eu-repo/semantics/article info:eu-repo/semantics/publishedVersion Reproducció del document publicat a: https://doi.org/10.1039/C5EE03649F Energy & Environmental Science, 2016, vol. 9, num. 1, p. 141-144 https://doi.org/10.1039/C5EE03649F cc-by (c) Kunkel, Christian et al., 2016 http://creativecommons.org/licenses/by/3.0/es info:eu-repo/semantics/openAccess Royal Society of Chemistry Articles publicats en revistes (Ciència dels Materials i Química Física)