Carregant...
Fitxers
Tipus de document
ArticleVersió
Versió acceptadaData de publicació
Tots els drets reservats
Si us plau utilitzeu sempre aquest identificador per citar o enllaçar aquest document: https://hdl.handle.net/2445/118384
The Bending Machine: CO2 Activation and Hydrogenation on d-MoC(001) and b-Mo2C(001) Surfaces.
Títol de la revista
Director/Tutor
ISSN de la revista
Títol del volum
Recurs relacionat
Resum
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. .
Matèries (anglès)
Citació
Citació
POSADA PÉREZ, Sergio, VIÑES SOLANA, Francesc, RAMÍREZ, Pedro j., VIDAL, Alba b., RODRÍGUEZ, José a., ILLAS I RIERA, Francesc. The Bending Machine: CO2 Activation and Hydrogenation on d-MoC(001) and b-Mo2C(001) Surfaces.. _Physical Chemistry Chemical Physics_. 2014. Vol. 16, núm. 14912-14921. [consulta: 7 de gener de 2026]. ISSN: 1463-9076. [Disponible a: https://hdl.handle.net/2445/118384]