Thermal Properties and Segregation Behavior of Pt Nanowires Modified with Au, Ag, and Pd Atoms: A Classical Molecular Dynamics Study.

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, O_ads, and hydroxyl groups, OH_ads, 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 preferentiall

SUBMITTER: Gambu TG 

PROVIDER: S-EPMC7011775 | biostudies-literature | 2019 Aug

REPOSITORIES: biostudies-literature