Structural Rearrangement of Au-Pd Nanoparticles under Reaction Conditions: An ab Initio Molecular Dynamics Study

Cong Qiao Xu, Mal Soon Lee, Yang Gang Wang, David C. Cantu, Jun Li, Vassiliki Alexandra Glezakou, Roger Rousseau

Research output: Contribution to journalArticlepeer-review

28 Citations (Scopus)


The structure, composition, and atomic distribution of nanoalloys under operating conditions are of significant importance for their catalytic activity. In the present work, we use ab initio molecular dynamics simulations to understand the structural behavior of Au-Pd nanoalloys supported on rutile TiO2 under different conditions. We find that the Au-Pd structure is strongly dependent on the redox properties of the support, originating from strong metal-support interactions. Under reducing conditions, Pd atoms are inclined to move toward the metal/oxide interface, as indicated by a significant increase of Pd-Ti bonds. This could be attributed to the charge localization at the interface that leads to Coulomb attractions to positively charged Pd atoms. In contrast, under oxidizing conditions, Pd atoms would rather stay inside or on the exterior of the nanoparticle. Moreover, Pd atoms on the alloy surface can be stabilized by hydrogen adsorption, forming Pd-H bonds, which are stronger than Au-H bonds. Our work offers critical insights into the structure and redox properties of Au-Pd nanoalloy catalysts under working conditions.

Original languageEnglish
Pages (from-to)1649-1658
Number of pages10
JournalACS nano
Issue number2
Publication statusPublished - Feb 28 2017


  • Au-Pd nanoalloy
  • TiO
  • ab initio molecular dynamics
  • charge transfer
  • redox property

ASJC Scopus subject areas

  • Materials Science(all)
  • Engineering(all)
  • Physics and Astronomy(all)

Fingerprint Dive into the research topics of 'Structural Rearrangement of Au-Pd Nanoparticles under Reaction Conditions: An ab Initio Molecular Dynamics Study'. Together they form a unique fingerprint.

Cite this