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

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

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Detail(s)

Original languageEnglish
Pages (from-to)2009-2020
Journal / PublicationACS Nano
Volume4
Issue number4
Publication statusPublished - 27 Apr 2010
Externally publishedYes

Abstract

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. © 2010 American Chemical Society.

Research Area(s)

  • Active sites, Catalytic properties and selectivity, Density-functional theory, Ligand-covered gold nanoparticles, Quasi-icosahedral Au55 core

Bibliographic Note

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Citation Format(s)

Investigating active site of gold nanoparticle Au55(PPh 3)12Cl6 in selective oxidation. / Pei, Yong; Shao, Nan; Gao, Yi; Zeng, Xiao Cheng.

In: ACS Nano, Vol. 4, No. 4, 27.04.2010, p. 2009-2020.

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