Davran-Candan Tugba
Department of Chemical Engineering, Yeditepe University , 34755 Istanbul, Turkey.
J Phys Chem A. 2014 Jun 26;118(25):4582-90. doi: 10.1021/jp503929g. Epub 2014 Jun 12.
In this study, the interaction of CO2 with aqueous monoethanolamine (MEA), 2-amino-2-methyl-1-propanol (AMP), ethylenediamine (EDA), guanidine, and tetramethylguanidine (TMG) was studied by using density functional theory (DFT) modeling. MEA was chosen as the benchmark system, and the reaction pathways of carbamate as well as bicarbonate formations were analyzed thoroughly in order to evaluate the performances of the amines involved in this study in terms of thermodynamics and reaction kinetics. Among the materials considered, AMP was shown to be the most promising one due to its decreased product stability.
在本研究中，利用密度泛函理论（DFT）建模研究了二氧化碳与单乙醇胺（MEA）、2-氨基-2-甲基-1-丙醇（AMP）、乙二胺（EDA）、胍和四甲基胍（TMG）水溶液的相互作用。选择MEA作为基准体系，深入分析了氨基甲酸盐和碳酸氢盐形成的反应途径，以便从热力学和反应动力学方面评估本研究中涉及的胺的性能。在所考虑的材料中，AMP因其产物稳定性降低而被证明是最有前景的一种。
