2026-04-13T04:08:51Zhttps://recercat.cat/oai/request

oai:recercat.cat:2445/1188362025-12-04T21:01:31Zcom_2072_1057col_2072_478796col_2072_478917

00925njm 22002777a 4500 dc Kunkel, Christian author Viñes Solana, Francesc author Illas i Riera, Francesc author 2017-12-20T14:45:27Z 2017-12-20T14:45:27Z 2016-01 2017-12-20T14:45:27Z 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 Teoria del funcional de densitat Diòxid de carboni Metalls de transició Density functionals Carbon dioxide Transition metals Transition Metal Carbides as Novel Materials for CO2 Capture, Storage, and Activation