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MXenes as promising catalysts for water dissociation

Área de investigaciónQuímica y Ciencia y Tecnología de los Materiales
TítuloMXenes as promising catalysts for water dissociation
Tipo de publicaciónArtículo de revista
Año de publicación2020
AutoresGouveia, JD, Morales-García, Á, Viñes, F, Illas, F, Gomes, JRB
RevistaApplied Catalysis B: Environmental
Keywords2D materials, Carbides, Density functional theory, Nitrides, Periodic models, Water gas shift reaction

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.