QUANTUM-CHEMICAL STUDY OF ACTIVE SITES OF GOLD NANOCLUSTERS

Abstract

The results of systematic quantum-chemical study of different hydrocarbons adsorption and activation on gold clusters, and the investigation of the nature of active sites including the influence of cluster’s structure and charge on its chemical properties are presented. It is shown that Auδ+ sites availability increases binding energy in СxHy–Aun and reduces the activation energy in allylic isomerization of allylbenzene catalyzed by Aun .

Keywords

• Gold clusters
• density functional theory
• catalysis
• adsorption
• hydrocarbons
• allylbenzene
• isomerization