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Min Gao, Andrey Lyalin and Tetsuya Taketsugu Oxygen activation and dissociation on h-BN supported Au atoms International Journal of Quantum Chemistry 113

Article first published online: 27 MAR 2012 | DOI: 10.1002/qua.24066

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Gold clusters possess unique catalytic activity in various oxidation reactions by molecular oxygen. Among the factors that influence this activity the cluster size and the interaction with the support are the most important. The effect of a so-called “inert” support, like hexagonal boron nitride (h-BN), on the molecular and dissociative adsorption of O2 is discussed in this article on the basis of the results of density functional theory calculations.

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