| Full text | |
| Author(s): |
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 |