DFT Study on Electronic Interactions of Pt, Pd and Au Atoms with γ-Al2O3

Han WEI, Wenbo DONG, Jianhua CHEN, Yuqiong LI, Cuihua ZHAO


The metal-support electronic interaction of dispersed Pt, Pd and Au layers on γ-Al2O3 is studied by density functional theory (DFT) calculations. The results indicate that electrons transfer significantly between the contacting layers of Au, Pt or Pd and the γ-Al2O3. Fukui function calculation results exhibit the electrophilicity of Al and O atoms on the Pt-supported surface is the greatest, while their nucleophilicity is the weakest. DOS calculation results demonstrate that the metal d orbital and O 2p orbital participate in the interactions, and the interaction between Pt 5d orbital and O 2p orbital is the strongest.

DOI: http://dx.doi.org/10.5755/j01.ms.24.3.17855


γ-alumina; noble metal layer; electronic interactions

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Print ISSN: 1392–1320
Online ISSN: 2029–7289