Density functional studies on the structure and reverse hydrogen spillover in Au6 cluster supported on zeolite

Ramesh Chandra Deka, Ajanta Deka, Akira Miyamoto

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4 Citations (Scopus)

Abstract

We have studied the structure of Au6 cluster supported on acidic form of faujasite zeolite using density functional theory. In the gas phase Au6 minimizes to a triangular structure while on zeolite support it has a threedimensional structure with three apical centers bending towards the support. The hydrogenated clusters Au6H/ (2H)-FAU, Au 6H2/H-FAU and Au6H3/FAU generated by stepwise reverse hydrogen spillover from bridging OH groups of zeolite are energetically preferred over the Au6/ (3H)-FAU structure. The calculated reverse hydrogen spillover energy per hydrogen atom for zeolite supported Au6H, Au6H2 and Au6H 3 clusters are -67.6, -65.6 and -59.1 kJ/mol, respectively.

Original languageEnglish
Pages (from-to)155-159
Number of pages5
JournalCatalysis Letters
Volume131
Issue number1-2
DOIs
Publication statusPublished - 2009 Aug

Keywords

  • Au cluster
  • Density functional theory
  • Faujasite zeolite
  • Hydrogen spillover

ASJC Scopus subject areas

  • Catalysis
  • Chemistry(all)

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