期刊
MOLECULAR PHYSICS
卷 113, 期 22, 页码 3524-3530出版社
TAYLOR & FRANCIS LTD
DOI: 10.1080/00268976.2015.1037804
关键词
alkyl chain length; ionic liquid; acid-base bifunctional catalyst; CO2
资金
- National Natural Science Foundation of China [21376063, 21476061]
- International S&T Cooperation Program of China [2014DFA61670]
- Natural Science Foundation of Henan Province of China [134300510008, 144300510032]
- Science Foundation of Henan Province [14A150034]
The fixation of carbon dioxide with epoxide catalysed by a series of carboxylic acidic functionalised ionic liquids (ILs) catalysts is investigated by density functional theory method. Except for the catalysts reported by the experiment, the catalytic activity of a new designed catalyst (4c see Scheme 1) is also explored. These ILs are categorised into four groups according to the different cation structures and number of functional groups. The effects of different chain length, anion, and cation structure on the catalytic activity are explored. The elongation of alkyl chain length in cation will increase the product yield, while increasing the chain bulk has almost negligible effect on the enhancement of catalytic activity. Utilisation of imidazole group as the cation is better than pyridine group. And the cation with two functional groups will have a better catalytic activity than that with one functional group.
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