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Title: MXenes as promising catalysts for water dissociation
Author: Gouveia, José D.
Morales-García, Ángel
Viñes Solana, Francesc
Illas i Riera, Francesc
Gomes, José R.B.
Keywords: Carburs
Dissociació (Química)
Teoria del funcional de densitat
Metalls de transició
Density functionals
Transition metals
Issue Date: 16-Sep-2019
Publisher: Elsevier B.V.
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.
Note: Versió postprint del document publicat a:
It is part of: Applied Catalysis B-Environmental, 2019, vol. 260, p. 118191
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ISSN: 0926-3373
Appears in Collections:Articles publicats en revistes (Ciència dels Materials i Química Física)

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