Investigating active site of gold nanoparticle Au55(PPh 3)12Cl6 in selective oxidation

Yong Pei, Nan Shao, Yi Gao, Xiao Cheng Zeng

Research output: Contribution to journalArticlepeer-review

69 Scopus citations


We present an ab initio investigation of structural, electronic, catalytic, and selective properties of the ligand-covered gold nanoparticle Au 55(PPh3)12Cl6 and associated model clusters. The catalytic activity of the Au55(PPh3) 12Cl6 nanoparticle in the presence of O2 stems from a combined effect of triphenylphosphine ligands and surface structure of the "magic-number" quasi-icosahedral Au55 core, which entails numerous ligand-encompassed triangle Au6 faces as the active sites. Under the Eley-Rideal mechanism, the "triangle-socket" active site not only can accommodate one pre-adsorbed O2 (which is subsequently activated to the superoxo species) with one styrene molecule at a time but also can provide spatial confinement which favors the formation of an oxametallacycle intermediate that leads to unique selectivity in styrene oxidation.

Original languageEnglish (US)
Pages (from-to)2009-2020
Number of pages12
JournalACS Nano
Issue number4
StatePublished - Apr 27 2010


  • Active sites
  • Catalytic properties and selectivity
  • Density-functional theory
  • Ligand-covered gold nanoparticles
  • Quasi-icosahedral Au core

ASJC Scopus subject areas

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


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