Water Dissociation on Bimetallic Surfaces: General Trends
authors Fajin, JLC; Cordeiro, MNDS; Gomes, JRB
nationality International
journal JOURNAL OF PHYSICAL CHEMISTRY C
keywords GAS SHIFT REACTION; DENSITY-FUNCTIONAL THEORY; TOTAL-ENERGY CALCULATIONS; AUGMENTED-WAVE METHOD; SUPPORTED CU; BASIS-SET; CATALYSTS; METAL; ADSORPTION; AU
abstract General trends for the reaction of water dissociation on some selected transition metal (TM) bimetallic surfaces of the type TM1@TM2(111) or TM1@ TM2(110), with TM1= Ag, Ni, Rh, or Ir and TM2 = Cu, Au, Ni, or Ir, are interpreted from periodic density functional theory calculations. It was found that the water dissociation on bimetallic surfaces follows relationships that link the activation energy barrier with the reaction energy or with the adsorption energy of the reaction products. Furthermore, it was also found that the doping of metallic surfaces with atoms of other metals leads to a stabilizing cooperative effect of both in the adsorption of water, its dissociation products, and transition state configuration. Importantly, the catalytic activity of the bimetallic systems is found to increase visibly when compared with the reactivity of the pure parent surfaces. In fact, the activation barriers calculated for water dissociation on some bimetallic surfaces are significantly lowered when compared with the activation energies for the reaction of water dissociation on pure surfaces of the parent metals.
publisher AMER CHEMICAL SOC
issn 1932-7447
year published 2012
volume 116
issue 18
beginning page 10120
ending page 10128
digital object identifier (doi) 10.1021/jp3017002
web of science category Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary
subject category Chemistry; Science & Technology - Other Topics; Materials Science
unique article identifier WOS:000303848600034
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journal impact factor 4.484
5 year journal impact factor 4.691
category normalized journal impact factor percentile 73.464
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