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H2 Dissociation by Au1-Doped Closed-Shell Titanium Oxide Cluster Anions
Li-xue Jiang,Xiao-na Li*,Zi-yu Li,Hai-fang Li,Sheng-gui He*
Author NameAffiliationE-mail
Li-xue Jiang 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  
Xiao-na Li* 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 lxn@iccas.ac.cn 
Zi-yu Li 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  
Hai-fang Li 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  
Sheng-gui He* 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 shengguihe@iccas.ac.cn 
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.
Key words:  Gold  H2 dissociation  Closed-shell anions  Mass spectrometry  Density functional theory calculations
FundProject: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).
闭壳层金掺杂钛氧团簇阴离子解离氢分子研究
姜利学,李晓娜*,李子玉,李海方,何圣贵*
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DOI:10.1063/1674-0068/31/cjcp1805107
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