Density functional theory model study of size and structure effects on water dissociation by platinum nanoparticles

• Type: Article in International Scientific Journal
• Date: 2012

Authors

Jose L C Fajin (Author) FCUP; Albert Bruix (Author) Other; Maria Natalia D S Cordeiro (Author) FCUP; Jose R B Gomes (Author) Other; Francesc Illas (Author) Other

Journal

Title: Journal of Chemical Physics

Vol. 137

Final page: 034701

ISSN: 0021-9606

Publisher: American Institute of Physics

Indexing

ISI Web of Knowledge - 54 Citations

Scopus - 56 Citations

Scientific classification

FOS: Natural sciences > Physical sciences

Other information

Authenticus ID: P-002-7XC

DOI: 10.1063/1.4733984

Abstract (EN): 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]

Language: English

Type (Professor's evaluation): Scientific

No. of pages: 10