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. Furthermore, by adjusting the Pd ensembles on the catalyst surface, an exciting ORR catalyst combination with predicted activity and high tolerance to CO poisoning can be designed.
Funder
China Postdoctoral Science Foundation
Subject
General Materials Science,General Chemical Engineering
Cited by
3 articles.
订阅此论文施引文献
订阅此论文施引文献,注册后可以免费订阅5篇论文的施引文献,订阅后可以查看论文全部施引文献