title: Aerobic Oxidation of Cyclohexane on Catalysts Based on Twinned and Single-Crystal Au75Pd25 Bimetallic Nanocrystals.
abstract: Bimetallic Au75Pd25 nanocrystals with shapes of icosahedron and octahedron were synthesized by adding different amounts of iodide ions, and were employed as catalysts for solvent-free aerobic oxidation of cyclohexane. Although both icosahedrons and octahedrons were bounded by {111} facets, the turnover frequency number of Au75Pd25 icosahedrons reached 15,106 h(-1), almost three times as high as that of Au75Pd25 octahedrons. The conversion of cyclohexane reached 28.1% after 48 h using Au75Pd25 icosahedrons, with the selectivity of 84.3% to cyclohexanone. Density functional theory calculations along with X-ray photoelectron spectroscopy examinations reveal that the excellent catalytic performance of AuPd icosahedrons could be ascribed to twin-induced strain and highly negative charge density of Au atoms on the surface.
authors.affiliation: Hefei National Laboratory for Physical Sciences at the Microscale, Key Laboratory of Strongly-Coupled Quantum Matter Physics of Chinese Academy of Sciences, Center of Advanced Nanocatalysis (CAN-USTC), CAS Centre for Excellence and Synergetic Innovation Centre in Quantum Information and Quantum Physics, Department of Chemical Physics, University of Science and Technology of China, Hefei, Anhui 230026, P. R. China.
authors.forename: Liangbing
authors.initials: L
authors.lastname: Wang
authors.affiliation: Hefei National Laboratory for Physical Sciences at the Microscale, Key Laboratory of Strongly-Coupled Quantum Matter Physics of Chinese Academy of Sciences, Center of Advanced Nanocatalysis (CAN-USTC), CAS Centre for Excellence and Synergetic Innovation Centre in Quantum Information and Quantum Physics, Department of Chemical Physics, University of Science and Technology of China, Hefei, Anhui 230026, P. R. China.
authors.forename: Songtao
authors.initials: S
authors.lastname: Zhao
authors.affiliation: Hefei National Laboratory for Physical Sciences at the Microscale, Key Laboratory of Strongly-Coupled Quantum Matter Physics of Chinese Academy of Sciences, Center of Advanced Nanocatalysis (CAN-USTC), CAS Centre for Excellence and Synergetic Innovation Centre in Quantum Information and Quantum Physics, Department of Chemical Physics, University of Science and Technology of China, Hefei, Anhui 230026, P. R. China.
authors.forename: Chenxuan
authors.initials: C
authors.lastname: Liu
authors.affiliation: Hefei National Laboratory for Physical Sciences at the Microscale, Key Laboratory of Strongly-Coupled Quantum Matter Physics of Chinese Academy of Sciences, Center of Advanced Nanocatalysis (CAN-USTC), CAS Centre for Excellence and Synergetic Innovation Centre in Quantum Information and Quantum Physics, Department of Chemical Physics, University of Science and Technology of China, Hefei, Anhui 230026, P. R. China.
authors.forename: Chen
authors.initials: C
authors.lastname: Li
authors.affiliation: Hefei National Laboratory for Physical Sciences at the Microscale, Key Laboratory of Strongly-Coupled Quantum Matter Physics of Chinese Academy of Sciences, Center of Advanced Nanocatalysis (CAN-USTC), CAS Centre for Excellence and Synergetic Innovation Centre in Quantum Information and Quantum Physics, Department of Chemical Physics, University of Science and Technology of China, Hefei, Anhui 230026, P. R. China.
authors.forename: Xu
authors.initials: X
authors.lastname: Li
authors.affiliation: Hefei National Laboratory for Physical Sciences at the Microscale, Key Laboratory of Strongly-Coupled Quantum Matter Physics of Chinese Academy of Sciences, Center of Advanced Nanocatalysis (CAN-USTC), CAS Centre for Excellence and Synergetic Innovation Centre in Quantum Information and Quantum Physics, Department of Chemical Physics, University of Science and Technology of China, Hefei, Anhui 230026, P. R. China.
authors.forename: Hongliang
authors.initials: H
authors.lastname: Li
authors.affiliation: Hefei National Laboratory for Physical Sciences at the Microscale, Key Laboratory of Strongly-Coupled Quantum Matter Physics of Chinese Academy of Sciences, Center of Advanced Nanocatalysis (CAN-USTC), CAS Centre for Excellence and Synergetic Innovation Centre in Quantum Information and Quantum Physics, Department of Chemical Physics, University of Science and Technology of China, Hefei, Anhui 230026, P. R. China.
authors.forename: Youcheng
authors.initials: Y
authors.lastname: Wang
authors.affiliation: Hefei National Laboratory for Physical Sciences at the Microscale, Key Laboratory of Strongly-Coupled Quantum Matter Physics of Chinese Academy of Sciences, Center of Advanced Nanocatalysis (CAN-USTC), CAS Centre for Excellence and Synergetic Innovation Centre in Quantum Information and Quantum Physics, Department of Chemical Physics, University of Science and Technology of China, Hefei, Anhui 230026, P. R. China.
authors.forename: Chao
authors.initials: C
authors.lastname: Ma
authors.affiliation: Hefei National Laboratory for Physical Sciences at the Microscale, Key Laboratory of Strongly-Coupled Quantum Matter Physics of Chinese Academy of Sciences, Center of Advanced Nanocatalysis (CAN-USTC), CAS Centre for Excellence and Synergetic Innovation Centre in Quantum Information and Quantum Physics, Department of Chemical Physics, University of Science and Technology of China, Hefei, Anhui 230026, P. R. China.
authors.forename: Zhenyu
authors.initials: Z
authors.lastname: Li
authors.affiliation: Hefei National Laboratory for Physical Sciences at the Microscale, Key Laboratory of Strongly-Coupled Quantum Matter Physics of Chinese Academy of Sciences, Center of Advanced Nanocatalysis (CAN-USTC), CAS Centre for Excellence and Synergetic Innovation Centre in Quantum Information and Quantum Physics, Department of Chemical Physics, University of Science and Technology of China, Hefei, Anhui 230026, P. R. China.
authors.forename: Jie
authors.initials: J
authors.lastname: Zeng
keywords: DFT; aerobic oxidation; cyclohexane; gold; icosahedron; palladium