Kunkel, ChristianViñes Solana, FrancescIllas i Riera, Francesc2017-12-202017-12-202016-011754-5692https://hdl.handle.net/2445/118836The 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 abatement4 p.application/pdfengcc-by (c) Kunkel, Christian et al., 2016http://creativecommons.org/licenses/by/3.0/esTeoria del funcional de densitatDiòxid de carboniMetalls de transicióDensity functionalsCarbon dioxideTransition metalsinfo:eu-repo/semantics/article6577702017-12-20info:eu-repo/semantics/openAccess