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

Autor(es)

Rigo, Vagner A. ^[1] ; Miranda, Caetano R. ^[2] ; Baletto, Francesca ^[3]

Afiliação do(s) autor(es)

^[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

• Tipo de documento: Artigo Científico
• Fonte: European Physical Journal B; v. 92, n. 2 FEB 2019.
• Citações Web of Science: 1

Resumo

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)

• Processo FAPESP: 17/02317-2 - Interfaces em materiais: propriedades eletrônicas, magnéticas, estruturais e de transporte
• Beneficiário: Adalberto Fazzio
• Modalidade de apoio: Auxílio à Pesquisa - Temático