Effect of alloying on the stabilities and catalytic properties of Pt–Au bimetallic subnanoclusters : a theoretical investigation

Research output: Journal Publications and Reviews (RGC: 21, 22, 62)21_Publication in refereed journal

3 Scopus Citations
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Author(s)

  • Yuhua Chi
  • Lianming Zhao
  • Xiaoqing Lu
  • Changhua An
  • Wenyue Guo

Detail(s)

Original languageEnglish
Article number78
Journal / PublicationJournal of Nanoparticle Research
Volume18
Issue number3
Online published10 Mar 2016
Publication statusPublished - Mar 2016

Abstract

Density functional theory (DFT) has been applied to study the geometrical and electronic structures and the catalytic properties for NO oxidation of pure Pt and PtAu clusters. The calculated results suggest that Pt10 clusters shows the most stable structure among the pure Ptn (n = 2–13) clusters with the local maximum Δ2value. The doping of Au atoms reduces the stability of the clusters, and Pt6Au4 cluster has the most stable structure among Pt10-nAun (n = 1–7) clusters, due to the closest band centers between Pt and Au atoms (0.83 eV) and the obvious s–p resonance peaks near the Fermi level. Pt6Au4 cluster displays the strongest activation of O2 molecules among Pt10-nAun (n = 0–7) clusters, owing to the clear overlap between O 2p and Pt 6 s and Au 6 s near the Fermi level, and the more positive d band center than the others. The interaction between NO and metals changes slightly in NO/Pt10-nAun (n = 2–7) systems, which is weaker than that in NO/Pt9Au system, as a result of the decreasing resonance peaks of sp hybridization near the Fermi level. Compared to pure Pt10 cluster, the lower energy barriers and larger reaction energies on Pt6Au4 cluster suggest a higher catalytic activity of PtAu cluster for the O2 dissociation and NO oxidation reactions. Our study provides atomic-scale insights into the nature of the interfacial effect that determines NO oxidation on PtAu cluster catalysts.

Research Area(s)

  • DFT, Bimetallic subnanocluster, Catalytic property, Alloying effect, Modeling and simulations, Density function theory

Citation Format(s)

Effect of alloying on the stabilities and catalytic properties of Pt–Au bimetallic subnanoclusters : a theoretical investigation. / Chi, Yuhua; Zhao, Lianming; Lu, Xiaoqing; An, Changhua; Guo, Wenyue; Wu, Chi-Man Lawrence.

In: Journal of Nanoparticle Research, Vol. 18, No. 3, 78, 03.2016.

Research output: Journal Publications and Reviews (RGC: 21, 22, 62)21_Publication in refereed journal