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Title: MXenes as promising catalysts for water dissociation
Author: Gouveia, José Daniel
Gomes, José R. B.
Illas, Francesc
Viñes, Francesc
Morales-García, Ángel
Keywords: Water gas shift reaction
2D materials
Density functional theory
Periodic models
Issue Date: Jan-2020
Publisher: Elsevier
Abstract: Two-dimensional few-layered transition-metal nitrides and carbides, called MXenes, have attracted a great interest given their large surface areas and their unique physicochemical properties. Motivated by the known reactivity of surfaces of bulk transition metal carbides on the mechanism behind the water-gas shift (WGS) reaction, density functional theory (DFT) calculations were employed to investigate the bonding of water and its dissociation on a set of eighteen M2X MXene (M = Ti, Zr, Hf, V, Nb, Ta, Cr, Mo, and W, while X = C or N) surfaces. Here it is shown that all the studied MXenes exothermically adsorb water, with adsorption energies ranging from -1.43 to -2.94 eV, and greatly facilitate its dissociation, with energy barriers below 0.44 eV. These results reinforce the role of MXenes in promoting water dissociation, effectively suggesting their potential as catalysts for industrially relevant processes such as the WGS reaction.
Peer review: yes
DOI: 10.1016/j.apcatb.2019.118191
ISSN: 0926-3373
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Appears in Collections:CICECO - Artigos

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