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. 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.

Theoretical design of platinum–sliver single atom alloy catalysts with CO adsorbate-induced surface structures

“…3 shows a good agreement, especially for the first two layers which are the most important for the catalytic performance. 65 It is obvious that all systems with different composition ratios show a significant composition deviation corresponding to the surface depth. Consistent with experimental evidence under vacuum, Ag atoms in Pt/Ag(111) alloys tend to segregate to the outermost atomic layer of the surface.…”

Single-atom palladium anchored N-doped carbon towards oxygen electrocatalysis for rechargeable Zn–air batteries

“…Previous studies have highlighted that palladium can promote the charge–discharge reactions as bifunctional oxygen electrocatalysts and demonstrate utmost resistance to carbon monoxide poisoning, specific capacity and cycling stability of ZABs. 12 Therefore, it is extremely crucial to search for efficient, low cost and durable bifunctional electrocatalysts for ZABs. 13,14 For example, Lin et al 15 designed a 1-naphthylamine-protected pyrolysis mechanism to intercalate atomically dispersed Fe into N-doped carbon nanosheets and couple with sub-5 nm Pd nanocrystals.…”