Density functional theory model study of size and structure effects on water dissociation by platinum nanoparticles
authors Fajin, JLC; Bruix, A; Cordeiro, MNDS; Gomes, JRB; Illas, F
nationality International
journal JOURNAL OF CHEMICAL PHYSICS
keywords GAS-SHIFT REACTION; TOTAL-ENERGY CALCULATIONS; AUGMENTED-WAVE METHOD; LOW-TEMPERATURE; METAL NANOPARTICLES; FUNDAMENTAL-ASPECTS; CATALYTIC-ACTIVITY; GOLD CATALYSTS; SOLID-SURFACES; PARTICLE-SIZE
abstract Size and structure effects on the homolytic water dissociation reaction mediated by Pt nanoparticles have been investigated through density functional theory calculations carried out on a series of cubooctahedral Pt-n nanoparticles of increasing sizes (n = 13, 19, 38, 55, 79, and 140). Water adsorption energy is not significantly influenced by the nanoparticle size. However, activation energy barrier strongly depends on the particle size. In general, the activation energy barrier increases with nanoparticles size, varying from 0.30 eV for Pt-19 to 0.70 eV for Pt-140. For the largest particle the calculated barrier is very close to that predicted for water dissociation on Pt(111) (0.78 eV) even though the reaction mediated by the Pt nanoparticles involves adsorption sites not present on the extended surface. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4733984]
publisher AMER INST PHYSICS
issn 0021-9606
year published 2012
volume 137
issue 3
digital object identifier (doi) 10.1063/1.4733984
web of science category Chemistry, Physical; Physics, Atomic, Molecular & Chemical
subject category Chemistry; Physics
unique article identifier WOS:000306945000044
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journal impact factor 2.991
5 year journal impact factor 2.835
category normalized journal impact factor percentile 60.403
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