DFT Calculations on the Role of Base in the Reaction between CO2 and Monoethanolamine

被引：58

作者：

Shim, Jae-Goo ^{[4
]}

Kim, Jun-Han ^{[4
]}

Jhon, Young H. ^{[1
]}

Kim, Jaheon ^{[1
]}

Cho, Kwang-Hwi ^{[2
,3
]}

机构：

[1] Soongsil Univ, Dept Chem, Seoul 156743, South Korea

[2] Soongsil Univ, Dept Bioinformat & Life Sci, Seoul 156743, South Korea

[3] Soongsil Univ, CAMDRC, Seoul 156743, South Korea

[4] Korea Elect Power Res Inst, Global Environm Res Grp, Environm & Struct Lab, Taejon 305380, South Korea

来源：

INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH | 2009年 / 48卷 / 04期

关键词：

CARBON-DIOXIDE; AB-INITIO; CARBAMATE FORMATION; FREE-ENERGY; ABSORPTION; KINETICS; METHYLDIETHANOLAMINE; ALKANOLAMINES; CALORIMETRY; STABILITY;

D O I：

10.1021/ie800684a

中图分类号：

TQ [化学工业];

学科分类号：

0817 ;

摘要：

DFT calculations using a PCM solvation model were carried out to examine the reaction pathways for the formation of carbamate from CO2 and monoethanolamine (MEA) in the presence of an additional proton acceptor, MEA or H2O. In both cases, the zwitterionic species [HO(CH2)(2)NH2+-COO-] has a lower energy than the reactants. Proton transfer from the zwitterionic species to the base (MEA) produced a carbamate product with an accompanying gradual decrease in energy. However, a similar process for the water case resulted in an implausible increase in energy, which suggests that MEA is suitable as a base but H2O is not.

引用

页码：2172 / 2178

页数：7

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