| 闭壳层金掺杂钛氧团簇阴离子解离氢分子研究 |
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| 引用本文： | 姜利学,李晓娜,李子玉,李海方,何圣贵.闭壳层金掺杂钛氧团簇阴离子解离氢分子研究[J].化学物理学报,2018,31(4):457-462. |
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| 作者姓名： | 姜利学 李晓娜 李子玉 李海方 何圣贵 |
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| 作者单位： | 中国科学院化学研究所分子动态与稳态结构国家重点实验室, 北京 100190;中国科学院大学, 北京 100049;中国科学院分子科学科教融合卓越创新中心, 北京分子科学国家实验室, 北京 100190,中国科学院化学研究所分子动态与稳态结构国家重点实验室, 北京 100190;中国科学院分子科学科教融合卓越创新中心, 北京分子科学国家实验室, 北京 100190,中国科学院化学研究所分子动态与稳态结构国家重点实验室, 北京 100190;中国科学院分子科学科教融合卓越创新中心, 北京分子科学国家实验室, 北京 100190,中国科学院化学研究所分子动态与稳态结构国家重点实验室, 北京 100190;中国科学院分子科学科教融合卓越创新中心, 北京分子科学国家实验室, 北京 100190,中国科学院化学研究所分子动态与稳态结构国家重点实验室, 北京 100190;中国科学院大学, 北京 100049;中国科学院分子科学科教融合卓越创新中心, 北京分子科学国家实验室, 北京 100190 |
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| 基金项目： | This work was supported by the National Natural Science Foundation of China (No.21573246, No.21773253, and No.21773254), the Beijing Natural Science Foundation (2172059). Xiao-na Li thanks the Youth Innovation Promotion Association, Chinese Academy of Sciences (2016030). |
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| 摘 要： |
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| 收稿时间： | 2018/5/15 0:00:00 |
H2 Dissociation by Au1-Doped Closed-Shell Titanium Oxide Cluster Anions |
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| Li-xue Jiang,Xiao-na Li,Zi-yu Li,Hai-fang Li and Sheng-gui He.H2 Dissociation by Au1-Doped Closed-Shell Titanium Oxide Cluster Anions[J].Chinese Journal of Chemical Physics,2018,31(4):457-462. |
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| Authors: | Li-xue Jiang Xiao-na Li Zi-yu Li Hai-fang Li and Sheng-gui He |
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| Institution: | State Key Laboratory for Structural Chemistry of Unstable and Stable Species, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, China;University of Chinese Academy of Sciences, Beijing 100049, China;Beijing National Laboratory for Molecular Sciences, CAS Research/Education Center of Excellence in Molecular Sciences, Beijing 100190, China,State Key Laboratory for Structural Chemistry of Unstable and Stable Species, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, China;Beijing National Laboratory for Molecular Sciences, CAS Research/Education Center of Excellence in Molecular Sciences, Beijing 100190, China,State Key Laboratory for Structural Chemistry of Unstable and Stable Species, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, China;Beijing National Laboratory for Molecular Sciences, CAS Research/Education Center of Excellence in Molecular Sciences, Beijing 100190, China,State Key Laboratory for Structural Chemistry of Unstable and Stable Species, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, China;Beijing National Laboratory for Molecular Sciences, CAS Research/Education Center of Excellence in Molecular Sciences, Beijing 100190, China and State Key Laboratory for Structural Chemistry of Unstable and Stable Species, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, China;University of Chinese Academy of Sciences, Beijing 100049, China;Beijing National Laboratory for Molecular Sciences, CAS Research/Education Center of Excellence in Molecular Sciences, Beijing 100190, China |
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| Abstract: | Dissociation of molecular hydrogen (H2) is extensively studied to understand the mechanism of hydrogenation reactions. In this study, H2 dissociation by Au1-doped closed-shell titanium oxide cluster anions AuTi3O7- and AuTi3O8- has been identified by mass spectrometry and quantum chemistry calculations. The clusters were generated by laser ablation and massselected to react with H2 in an ion trap reactor. In the reaction of AuTi3O8- with H2, the ion pair Au+-O22- rather than Au+-O2- is the active site to promote H2 dissociation. This finding is in contrast with the previous result that the lattice oxygen is usually the reactive oxygen species in H2 dissociation. The higher reactivity of the peroxide species is further supported by frontier molecular orbital analysis. This study provides new insights into gold catalysis involving H2 activation and dissociation. |
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| Keywords: | Gold H2 dissociation Closed-shell anions Mass spectrometry Density functional theory calculations |
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