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 three-dimensional structure with three apical centers bending towards the support. The hydrogenated clusters Au6H/(2H)-FAU, Au6H2/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 Au6H3 clusters are −67.6, −65.6 and −59.1 kJ/mol, respectively.
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