Stability of a Monoethanolamine-CO2 Zwitterion at the Vapor/Liquid Water Interface: Implications for Low Partial Pressure Carbon Capture Technologies,The Journal of Physical Chemistry B

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Stability of a Monoethanolamine-CO2 Zwitterion at the Vapor/Liquid Water Interface: Implications for Low Partial Pressure Carbon Capture Technologies
The Journal of Physical Chemistry B ( IF 2.8 ) Pub Date : 2021-04-22 , DOI: 10.1021/acs.jpcb.1c01661
Alessandro Sinopoli ₁ , Ahmed Abotaleb ₁ , Fabio Pietrucci ₂ , Ivan Gladich ₁

Affiliation

The need to chemically convert CO₂ at the interface of aqueous amine solutions has become particularly relevant for the development and the broad distribution of cost-effective and near-future devices for direct air capture working at low (e.g., ambient) partial pressure. Here, we have determined the stability of a CO₂-monoethanolamine zwitterion and its chemical conversion into carbamate at the vapor/liquid water interface by first-principles molecular dynamics simulations coupled with a recently introduced enhanced sampling technique. Contrary to the bulk water case, our results show that both the zwitterion and carbamate ions are poorly stable at the vapor/amine aqueous interface, further stating the differences between the homogeneous and heterogeneous CO₂ chemical conversion. The design of novel and cost-effective capture systems, such as those offered by amine-based scrubbing solutions, working at low (e.g., ambient) CO₂ partial pressure should explore the use of novel solvents, different from aqueous mixtures, to overcome the limits of the current absorbents.

中文翻译：

蒸汽/液体水界面处的单乙醇胺-CO ₂两性离子的稳定性：对低分压碳捕集技术的影响

在胺水溶液的界面处化学转化CO ₂的需求对于在低（例如环境）分压下进行直接空气捕集的具有成本效益的，近乎未来的设备的开发和广泛分布已变得尤为重要。在这里，我们通过第一性原理分子动力学模拟以及最近引入的增强采样技术，确定了CO _2-单乙醇胺两性离子的稳定性及其在气/液水界面的化学转化为氨基甲酸酯的能力。与大量水情况相反，我们的结果表明，两性离子和氨基甲酸酯离子在蒸气/胺水界面的稳定性均较差，进一步说明了均相和非均相CO ₂之间的差异。化学转化。设计新颖且具有成本效益的捕集系统，例如在低（例如，环境）CO ₂分压下工作的胺基洗涤溶液所提供的捕集系统，应探索使用不同于水性混合物的新型溶剂来克服这种问题。当前吸收剂的极限。

更新日期：2021-05-13

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