The thiocyanate anion is a primary driver of carbon dioxide capture by ionic liquids

被引：30

作者：

Chaban, Vitaly ^{[1
]}

机构：

[1] Univ So Denmark, MEMPHYS Ctr Biomembrane Phys, DK-5230 Odense M, Denmark

来源：

CHEMICAL PHYSICS LETTERS | 2015年 / 618卷

基金：

新加坡国家研究基金会;

关键词：

CO2; CAPTURE; MOLECULAR-DYNAMICS; PERFORMANCE; INTERFACE;

D O I：

10.1016/j.cplett.2014.11.008

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Carbon dioxide, CO2, capture by room-temperature ionic liquids (RTILs) is a vivid research area featuring both accomplishments and frustrations. This work employs the PM7-MD method to simulate adsorption of CO2 by 1,3-dimethylimidazolium thiocyanate at 300 K. The obtained result evidences that the thiocyanate anion plays a key role in gas capture, whereas the impact of the 1,3-dimethylimidazolium cationis mediocre. Decomposition of the computed wave function on the individual molecular orbitals confirms that CO2-SCN binding extends beyond just expected electrostatic interactions in the ion-molecular system and involves partial sharing of valence orbitals. (C) 2014 Elsevier B.V. All rights reserved.

引用

页码：89 / 93

页数：5

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