Effect of Tethering Strategies on the Surface Structure of Amine-Functionalized Ionic Liquids: Inspiration on the CO2 Capture
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- 作者：Huabin Xing ; Yan Yan ; Qiwei Yang ; Zongbi Bao ; Baogen Su ; Yiwen Yang ; Qilong Ren
- 刊名：The Journal of Physical Chemistry C
- 出版年：2013
- 出版时间：August 8, 2013
- 年：2013
- 卷：117
- 期：31
- 页码：16012-16021
- 全文大小：623K
- 年卷期：v.117,no.31(August 8, 2013)
- ISSN：1932-7455
文摘
Amine-functionalized ionic liquids (ILs) show great potential in CO2 capture due to their high performance. It is of primary importance to study the structure and orientation of cations and anions at the liquid鈥揼as interface, which can significantly affect the interfacial transportation of CO2. We illustrated the significance of the tethering strategy of functional group on the interfacial structure of ILs for the first time by investigating the interfacial composition and orientation of cation-/anion-tethered amine-functionalized ILs through molecular dynamics simulation. The results showed that when the amine group is tethered to the cation, strong interaction between the amine group and anions results in a compact interfacial structure without the cation/anion enrichment. However, for amino-acid-based ILs with an anion-tethered strategy, the amine group tends to have a higher preference in the outer layer of interface. These results are highly instructive for the design of amine-functionalized and even other functionalized ILs.