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

Author(s)

Rigo, Vagner A. ^[1] ; Miranda, Caetano R. ^[2] ; Baletto, Francesca ^[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

• 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