MXenes as promising catalysts for water dissociation.
J. D. Gouveia, Á. Morales-García, F. Viñes, F. Illas, J. R. B Gomes.
Appl. Catal. B 260(2020) 118191.
MXenes effectively dissociate water suggesting them as catalysts for industrially relevant processes such as the water-gas shift reaction.
Investigation based on density functional theory report that M2X (M=Ti, Zr, Hf, V, Nb, Ta, Cr, Mo, and W, while X=C or N)MXenes exothermically adsorb water and greatly facilitate its dissociation, with low energy barriers. This work shows the possible application of MXenes as heterogeneous catalysts for water dissociation, effectively suggesting their potential in relevant processes such as the water-gas shift reaction.