PdAg/Ag(111) Surface Alloys: A Highly Efficient Catalyst of Oxygen Reduction Reaction.

ABSTRACT: In this article, the behavior of various Pd ensembles on the PdAg(111) surfaces was systematically investigated for oxygen reduction reaction (ORR) intermediates using density functional theory (DFT) simulation. The Pd monomer on the PdAg(111) surface (with a Pd subsurface layer) has the best predicted performance, with a higher limiting potential (0.82 V) than Pt(111) (0.80 V). It could be explained by the subsurface coordination, which was also proven by the analysis of electronic properties. In this case, it is necessary to consider the influence of the near-surface layers when modeling the single-atom alloy (SAA) catalyst processes. Another important advantage of PdAg SAA is that atomic-dispersed Pd as adsorption sites can significantly improve the resistance to CO poisoning. Furthermo

SUBMITTER: Hua M 

PROVIDER: S-EPMC9182455 | biostudies-literature | 2022 May

REPOSITORIES: biostudies-literature