Water dissociation on multimetallic catalysts
authors Fajin, JLC; Cordeiro, MNDS; Gomes, JRB
nationality International
journal APPLIED CATALYSIS B-ENVIRONMENTAL
author keywords Water gas shift reaction; CO removal; DFT; Heterogeneous catalysis; Multimetallic catalysts
keywords TRANSITION-METAL SURFACES; GAS SHIFT REACTION; GENERALIZED GRADIENT APPROXIMATION; TOTAL-ENERGY CALCULATIONS; AUGMENTED-WAVE METHOD; BASIS-SET; HYDROGEN; REACTIVITY; DESCRIPTORS; ACTIVATION
abstract DFT based calculations were employed in the study of the dissociation of the water molecule onto copper and nickel (110) and (111) surface models, incorporating two additional metallic elements, because it was found previously that metal alloying leads to strong synergic effects in the catalysis of this reaction. The dissociation reaction was studied on the Pt/Ru/Ni, Pt/Ru/Cu, Rh/Ru/Cu, Ni/Ru/Cu and Al/Zn/Cu combinations, in a total of 25 trimetallic surfaces. Very low activation energy barriers for the dissociation of water were calculated on several of the surface models, suggesting that multimetallic surfaces can be interesting alternatives for catalyzing the dissociation of the water molecule, which is a crucial elementary step in the water gas shift reaction. Encouragingly, the calculations predict a facile dissociation of the water molecule onto the (AlZn) Cu(111) catalyst model which is in agreement with recent experimental studies where it was found that a Cu0.5Zn0.5Al2O4 spinel oxide catalyst holds improved activity for the water gas shift reaction. (C) 2017 Elsevier B.V. All rights reserved.
publisher ELSEVIER SCIENCE BV
issn 0926-3373
year published 2017
volume 218
beginning page 199
ending page 207
digital object identifier (doi) 10.1016/j.apcatb.2017.06.050
web of science category Chemistry, Physical; Engineering, Environmental; Engineering, Chemical
subject category Chemistry; Engineering
unique article identifier WOS:000407983000020
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journal analysis (jcr 2017):
journal impact factor 11.698
5 year journal impact factor 10.212
category normalized journal impact factor percentile 96.451
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