A first-principle study of CO2 binding by monoethanolamine and mono-n-propanolamine solutions

Hsueh Chien Li, Ming Kang Tsai*


研究成果: 雜誌貢獻期刊論文同行評審

3 引文 斯高帕斯(Scopus)


Abstract: Monoethanolamine (MEA) and mono-n-propanolamine (MPA) molecules were investigated for CO2 binding using Density Functional Theory. MPA was predicted to bind CO2 better than MEA along the bimolecular and trimolecular pathways. The additional CH2 in MPA provided additional polarization to reduce the electrostatic repulsion for the charge-separated zwitterionic intermediates (ZW) as shown in the Polarizable Continuum Model calculations; also became more polar solvent to stabilize ZW. 25% and 50% CO2 loading at 400 K were studied by first-principle molecular dynamic simulations. With including the explicit solvation effect, CO2 in alcoholamines favored a reduced-hydrogen-bonding (HB) environment. The probability of identifying the HB precursors-(MEA)2 and (MPA)2 for the subsequent trimolecular pathway decreased. Moreover, higher CO2 uptake accompanied with more OH⋯N HB, and the lone pairs of N were blocked to CO2. Water also preferred to form intermolecular OH⋯N HB so that the accesses of CO2 were hindered.

頁(從 - 到)9-16
期刊Chemical Physics
出版狀態已發佈 - 2015 五月 1

ASJC Scopus subject areas

  • 物理與天文學 (全部)
  • 物理與理論化學


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