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

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• 作者：Jae-Goo Shim ; Jun-Han Kim ; Young H. Jhon ; Jaheon Kim ; Kwang-Hwi Cho
• 刊名：Industrial & Engineering Chemistry Research
• 出版年：2009
• 出版时间：February 18, 2009
• 年：2009
• 卷：48
• 期：4
• 页码：2172-2178
• 全文大小：275K
• 年卷期：v.48,no.4(February 18, 2009)
• ISSN：1520-5045

文摘

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)₂NH₂⁺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.