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Infrared Spectroscopy of CO2 Transformation by Group 3 Metal Monoxide Cations
Ling Jiang
Author NameAffiliationE-mail
Ling Jiang State Key Laboratory of Molecular Reaction Dynamics, Collaborative Innovation Center of Chemistry for Energy and Materials, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, 457 Zhongshan Road, Dalian 116023, China. ljiang@dicp.ac.cn 
Abstract:
Infrared photodissociation spectroscopy of mass-selected [MO(CO2)n]+ (M = Sc, Y, La) complexes indicate that the conversion from the solvated structure into carbonate one can be achieved by the ScO+ cation at n = 5 and by the YO+ cation at n = 4, while only the solvated structures are observed for the LaO+ cation. These findings suggest that both the ScO+ and YO+ cations are able to fix CO2 into carbonate. Quantum chemical calculations are performed on [MO(CO2)n]+ to identify the structures of the low-lying isomers and to assign the observed spectral features. Theoretical analyses show that the [YO(CO2)n]+ complex has the smallest barrier for the conversion from the solvated structure into carbonate one, while [LaO(CO2)n]+ exhibits the largest conversion barrier among the three metal oxide cations. The present system affords a model in clarifying the effect of different metals in catalytic CO2 transformation at the molecular level.
Key words:  Infrared Spectroscopy, CO2 Transformation, Metal Monoxide Cation
FundProject:
Infrared Spectroscopy of CO2 Transformation by Group 3 Metal Monoxide Cations
江凌
摘要:
Infrared photodissociation spectroscopy of mass-selected [MO(CO2)n]+ (M = Sc, Y, La) complexes indicate that the conversion from the solvated structure into carbonate one can be achieved by the ScO+ cation at n = 5 and by the YO+ cation at n = 4, while only the solvated structures are observed for the LaO+ cation. These findings suggest that both the ScO+ and YO+ cations are able to fix CO2 into carbonate. Quantum chemical calculations are performed on [MO(CO2)n]+ to identify the structures of the low-lying isomers and to assign the observed spectral features. Theoretical analyses show that the [YO(CO2)n]+ complex has the smallest barrier for the conversion from the solvated structure into carbonate one, while [LaO(CO2)n]+ exhibits the largest conversion barrier among the three metal oxide cations. The present system affords a model in clarifying the effect of different metals in catalytic CO2 transformation at the molecular level.
关键词:  Infrared Spectroscopy, CO2 Transformation, Metal Monoxide Cation
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