MXenes as promising catalysts for water dissociation
authors Gouveia, JD; Morales-Garcia, A; Vines, F; Illas, F; Gomes, JRB
nationality International
journal APPLIED CATALYSIS B-ENVIRONMENTAL
author keywords Water gas shift reaction; 2D materials; Carbides; Nitrides; Density functional theory; Periodic models
keywords GAS SHIFT REACTION; DENSITY-FUNCTIONAL THEORY; MOLYBDENUM CARBIDE; MECHANISM; SURFACES; GOLD; HYDROGENATION; NANOPARTICLES; ADSORPTION; NANOSHEETS
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.
publisher ELSEVIER
issn 0926-3373
isbn 1873-3883
year published 2020
volume 260
digital object identifier (doi) 10.1016/j.apcatb.2019.118191
web of science category Chemistry, Physical; Engineering, Environmental; Engineering, Chemical
subject category Chemistry; Engineering
unique article identifier WOS:000496894300051
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journal analysis (jcr 2019):
journal impact factor 16.683
5 year journal impact factor 14.443
category normalized journal impact factor percentile 97.53
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