Computational approach for investigating the mechanism of carbon dioxide interaction by 2-(2-aminoethylamino)ethanol: A significant role of water molecule

被引：8

作者：

Aso, Daiki ^{[1
]}

Orimoto, Yuuichi ^{[2
]}

Higashino, Makoto ^{[3
]}

Taniguchi, Ikuo ^{[4
]}

Aoki, Yuriko ^{[2
]}

机构：

[1] Kyushu Univ, Interdisciplinary Grad Sch Engn Sci, Dept Mol & Mat Sci, 6-1 Kasuga Pk, Fukuoka 8168580, Japan

[2] Kyushu Univ, Fac Engn Sci, Dept Adv Mat Sci & Engn, 6-1 Kasuga Pk, Fukuoka 8168580, Japan

[3] Oita Coll, Natl Inst Technol, Dept Civil & Environm Engn, 1666 Maki, Oita 8700152, Japan

[4] Kyushu Univ, Int Inst Carbon Neutral Energy Res WPI I2CNER, Nishi Ku, 744 Motooka, Fukuoka 8190395, Japan

来源：

CHEMICAL PHYSICS LETTERS | 2021年 / 783卷

关键词：

Carbon dioxide interaction; Membrane; 2-(2-aminoethylamino)ethanol (AEEA); Reaction mechanism; Proton transfer; SPACE/BOND INTERACTION ANALYSIS; CO2; CAPTURE; ABSORPTION; ALKANOLAMINES; SOLUBILITY; KINETICS; REGENERATION; SIMULATION; MEMBRANES; CAPACITY;

D O I：

10.1016/j.cplett.2021.139070

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：

Recently, 2-(2-aminoethylamino)ethanol (AEEA) has attracted significant attention owing to its higher interaction performance than that of other amines. In this study, we theoretically investigate the CO2 interaction mechanism of AEEA. Herein, we examined the possible reactions between CO2 and AEEA and found that two-proton transfer occurred via water. Results suggest that the hydroxyl group and the secondary amine play an important role in the capture of water molecules. Additionally, we found that AEEA and CO2 were affected by the hydronium (H3O+) generated during the two-proton transfer, which stabilized the structure in the transition state. This effect lowered the activation energy and promoted CO2 interactions.

引用

页数：6

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