Investigating active site of gold nanoparticle Au55(PPh3)12Cl6 in selective oxidation.
basic_science · Level V
Where this comes from
- Record sourced from PubMed, PMID 20359242.
- Also identified by DOI 10.1021/nn100184m.
- No licence information is recorded for this record.
- Because redistribution is not established, this page shows the abstract only. Follow the links below for the full text.
Abstract
We present an ab initio investigation of structural, electronic, catalytic, and selective properties of the ligand-covered gold nanoparticle Au55(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.