2026-04-18T01:19:48Zhttps://recercat.cat/oai/request

oai:recercat.cat:2445/1183842025-12-04T20:56:59Zcom_2072_1057col_2072_478796col_2072_478917

00925njm 22002777a 4500 dc Posada Pérez, Sergio author Viñes Solana, Francesc author Ramírez, Pedro J. author Vidal, Alba B. author Rodríguez, José A. author Illas i Riera, Francesc author 2017-12-01T11:50:33Z 2017-12-01T11:50:33Z 2014-06-09 2017-12-01T11:50:33Z The adsorption and activation of a CO2 molecule on cubic d-MoC(001) and orthorhombic b-Mo2C(001) surfaces have been investigated by means of periodic density functional theory based calculations using the Perdew-Burke-Ernzerhof exchange-correlation functional and explicitly accounting for (or neglecting) the dispersive force term description as proposed by Grimme. The DFT results indicate that an orthorhombic b-Mo2C(001) Mo-terminated polar surface provokes the spontaneous cleavage of a C-O bond in CO2 and carbon monoxide formation, whereas on a b-Mo2C(001) C-terminated polar surface or on a d-MoC(001) nonpolar surface the CO2 molecule is activated yet the C-O bond prevails. Experimental tests showed that Mo-terminated b-Mo2C(001) easily adsorbs and decomposes the CO2 molecule. This surface is an active catalyst for the hydrogenation of CO2 to methanol and methane. Although MoC does not dissociate C-O bonds on its own, it binds CO2 better than transition metal surfaces and is an active and selective catalyst for the CO2+3H2-> CH3OH + H2O reaction. Our theoretical and experimental results illustrate the tremendous impact that the carbon/metal ratio has on the chemical and catalytic properties of molybdenum carbides. This ratio must be taken into consideration when designing catalysts for the activation and conversion of CO2. . Teoria del funcional de densitat Diòxid de carboni Hidrogenació Molibdè Carburs Density functionals Carbon dioxide Hydrogenation Molybdenum Carbides The Bending Machine: CO2 Activation and Hydrogenation on d-MoC(001) and b-Mo2C(001) Surfaces.