Miniatura

Fitxers

701667.pdf (903.99 KB)

Tipus de document

Article

Versió

Versió acceptada

Data de publicació

2020-04-03

Tots els drets reservats

Si us plau utilitzeu sempre aquest identificador per citar o enllaçar aquest document: https://hdl.handle.net/2445/165778

Facile heterogeneously catalyzed nitrogen rixation by MXenes

Títol de la revista

Autors

Director/Tutor

ISSN de la revista

Títol del volum

Recurs relacionat

https://doi.org/10.1021/acscatal.0c00935

Resum

The rate-limiting step for ammonia (NH3) production via the Haber-Bosch process is the dissociation of molecular nitrogen (N2), which requires quite harsh working conditions, even when using appropriate heterogeneous catalysts. Here, motivated by the demonstrated enhanced chemical activity of MXenes¿ a class of two-dimensional inorganic materials¿ toward the adsorption of quite stable molecules such as CO2 and H2O, we use density functional theory including dispersion, to investigate the suitability of such MXene materials to catalyze N2 dissociation. Results show that MXenes exothermically adsorb N2, with rather large adsorption energies ranging from −1.11 to −3.45 eV and elongation of the N2 bond length by ∼20%, greatly facilitating their dissociation with energy barriers below 1 eV, reaching 0.28 eV in the most favorable studied case of W2N. Microkinetic simulations indicate that the first hydrogenation of adsorbed atomic nitrogen is feasible at low pressures and moderate temperatures, and that the production of NH3 may occur above 800 K on most studied MXenes, in particular, in W2N. These results reinforce the promising capabilities of MXenes to dissociate nitrogen and suggest combining them co-catalytically with Ru nanoparticles to further improve the efficiency of ammonia synthesis.

Matèries

Carburs, Adsorció, Amoníac, Teoria del funcional de densitat, Catàlisi heterogènia

Matèries (anglès)

Carbides, Adsorption, Ammonia, Density functionals, Heterogeneus catalysis

Citació

Col·leccions

Articles publicats en revistes (Ciència dels Materials i Química Física)
<b>Publicacions de projectes de recerca finançats per la UE</b>

Citació

GOUVEIA, José d., MORALES GARCÍA, Ángel, VIÑES SOLANA, Francesc, GOMES, José r. b., ILLAS I RIERA, Francesc. Facile heterogeneously catalyzed nitrogen rixation by MXenes. _ACS Catalysis_. 2020. Vol. 10, núm. 9, pàgs. 5049-5056. [consulta: 1 de febrer de 2026]. ISSN: 2155-5435. [Disponible a: https://hdl.handle.net/2445/165778]

Exportar metadades

JSON - METS

Compartir registre