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Infrared Spectroscopy of CO2 Transformation by Group 3 Metal Monoxide Cations
江凌
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江凌 大连化学物理研究所 ljiang@dicp.ac.cn 
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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Infrared Spectroscopy of CO2 Transformation by Group 3 Metal Monoxide Cations
Ling Jiang
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