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Thermal properties and segregation behavior of Pt Nanowires modified with Au, Ag, and Pd Atoms: a classical molecular dynamics study

Gambu, Thobani G., Terranova, Umberto, Santos Carballal, David, Petersen, Melissa A., Jones, Glenn, van Steen, Eric and de Leeuw, Nora H. 2019. Thermal properties and segregation behavior of Pt Nanowires modified with Au, Ag, and Pd Atoms: a classical molecular dynamics study. Journal of Physical Chemistry C 123 (33) , pp. 20522-20531. 10.1021/acs.jpcc.9b02730

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Abstract

Platinum nanowires (NWs) have been reported to be catalytically active toward the oxygen reduction reaction (ORR). The edge modification of Pt NWs with metals M (M = Au, Ag, or Pd) may have a positive impact on the overall ORR activity by facilitating diffusion of adsorbed oxygen, Oads, and hydroxyl groups, OHads, between the {001} and {111} terraces. In the present study, we have employed classical molecular dynamics simulations to investigate the segregation behavior of Au, Ag, and Pd decorating the edges of Pt NWs. We observe that, under vacuum conditions, Pd prefers to diffuse toward the core rather than stay on the NW surface. Ag and Au atoms are mobile at temperatures as low as 900 K; they remain on the surface but do not appear to be preferentially more stable at edge sites. To effect segregation of Au and Ag atoms toward the edge, we propose annealing in the presence of different reactive gas environments. Overall, our study suggests potential experimental steps required for the synthesis of Pt nanowires and nanoparticles with improved Oads and OHads interfacet diffusion rates and consequently an improved ORR activity.

Item Type: Article
Date Type: Publication
Status: Published
Schools: Chemistry
Publisher: American Chemical Society
ISSN: 1932-7447
Funders: EPSRC, ESRC
Date of First Compliant Deposit: 16 August 2019
Date of Acceptance: 22 July 2019
Last Modified: 29 Aug 2019 14:07
URI: http://orca-mwe.cf.ac.uk/id/eprint/124969

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