Research Article

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2011, 4(1): 131–142

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https://doi.org/10.1007/s12274-010-0083-8

Theoretical Investigations of the Catalytic Role of Water in Propene Epoxidation on Gold Nanoclusters: A Hydroperoxyl-Mediated Pathway

Chun-Ran Chang, Yang-Gang Wang, and Jun Li ()

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Department of Chemistry and Key Laboratory of Organic Optoelectronics and Molecular Engineering of Ministry of Education, Tsinghua University, Beijing 100084, China

Keywords: Gold nanocluster, propene epoxidation, hydroperoxyl radical, density functional theory
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  • Abstract
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We report a comprehensive theoretical investigation of the catalytic reaction mechanisms of propene epoxidation on gold nanoclusters using density functional theory (DFT). We have shown that water acts as a catalytic promoter for propene epoxidation on gold catalysts. Even without reducible supports, hydroperoxyl (OOH) and hydroxyl (OH) radicals are readily formed on small-size gold clusters from co-adsorbed H2O and O2, with energy barriers as low as 4–6 kcal/mol (1 cal = 4.186 J). Propene epoxidation occurs easily through reactions between C3H6 and the weakened O–O bond of the OOH radicals on the surfaces of gold clusters.
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Theoretical Investigations of the Catalytic Role of Water in Propene Epoxidation on Gold Nanoclusters: A Hydroperoxyl-Mediated Pathway. Nano Res. 2011, 4(1): 131–142 https://doi.org/10.1007/s12274-010-0083-8

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