Understanding the mechanism of CO 2 capture by 1,3 di-substituted imidazolium acetate based ionic liquids

Understanding the mechanism of CO 2 capture by 1,3 di-substituted imidazolium acetate based ionic liquids

Efficient CO 2 capture by ionic liquids needs a thorough understanding of underlying mechanisms of the CO 2 interaction with ionic liquids, especially when it involves chemisorption. In this work we have systematically investigated the mechanism of CO 2 capture by 1,3 di-substituted imidazolium acet...

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Veröffentlicht in:Physical chemistry chemical physics : PCCP 2016, Vol.18 (3), p.1911-1917
Hauptverfasser: Mao, James X., Steckel, Janice A., Yan, Fangyong, Dhumal, Nilesh, Kim, Hyung, Damodaran, Krishnan
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container_end_page 1917
container_issue 3
container_start_page 1911
container_title Physical chemistry chemical physics : PCCP
container_volume 18
creator Mao, James X.
Steckel, Janice A.
Yan, Fangyong
Dhumal, Nilesh
Kim, Hyung
Damodaran, Krishnan
description Efficient CO 2 capture by ionic liquids needs a thorough understanding of underlying mechanisms of the CO 2 interaction with ionic liquids, especially when it involves chemisorption. In this work we have systematically investigated the mechanism of CO 2 capture by 1,3 di-substituted imidazolium acetate ionic liquids using density functional theory. Solvent effects are analyzed using QM/MM and QM/QM approaches with the help of molecular dynamics simulations and ONIOM methods. The investigation of different stepwise mechanisms shows that CO 2 could be involved in the first step of the reaction mechanism, also a new two-step mechanism is proposed. The final stabilization step is analyzed and pointed out to be responsible for important experimentally-observed features of the reaction.
doi_str_mv 10.1039/C5CP05713B
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title Understanding the mechanism of CO 2 capture by 1,3 di-substituted imidazolium acetate based ionic liquids
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