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(Reference retrieved automatically from Web of Science through information on FAPESP grant and its corresponding number as mentioned in the publication by the authors.)

Ethanol chemisorption on core-shell Pt-nanoparticles: an ab initio study

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Author(s):
Rigo, Vagner A. [1] ; Miranda, Caetano R. [2] ; Baletto, Francesca [3]
Total Authors: 3
Affiliation:
[1] Univ Tecnol Fed Parana UTFPR, Cornelio Procopio - Brazil
[2] Univ Sao Paulo, IF, Sao Paulo - Brazil
[3] Kings Coll London, Phys Dept, London WC2R 2LS - England
Total Affiliations: 3
Document type: Journal article
Source: European Physical Journal B; v. 92, n. 2 FEB 2019.
Web of Science Citations: 1
Abstract

By means of ab initio calculations, we have investigated the chemisorption properties of ethanol onto segregating binary nanoalloys (NAs). We select nanostructures with icosahedral shape of 55 atoms with a Pt outermost layer over an M-core with M = Ag, Pd, Ni. With respect to nanofilms with equivalent composition, there is an increase of the ethanol binding energy. This is not merely due to observed shortening of the Pt-O distance but depends on the nanoparticle distortion after ethanol adsorption. This geometrical distortion within the nanoparticle can be interpreted as a radial breathing, which is sensitive to the adsorption site, identified by the O-anchor point and the relative positions of the ethyl group. More interestingly, being core-dependent larger in Pd@Pt and smaller in Ni@Pt, it relates to an effective electron transfer from ethanol and the M-core towards the Pt-shell. On the view of this new analysis, Pd@Pt NAs show the most promising features for ethanol oxidation. (AU)

FAPESP's process: 17/02317-2 - Interfaces in materials: electronic, magnetic, structural and transport properties
Grantee:Adalberto Fazzio
Support Opportunities: Research Projects - Thematic Grants