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| DOI | 10.1021/acs.jpcb.3c06856 |
| Reactivity of Monoethanolamine at the Air-Water Interface and Implications for CO2 Capture | |
| 发表日期 | 2024 |
| ISSN | 1520-6106 |
| EISSN | 1520-5207 |
| 起始页码 | 128 |
| 结束页码 | 5 |
| 卷号 | 128期号:5 |
| 英文摘要 | The development of CO2-capture technologies is key to mitigating climate change due to anthropogenic greenhouse gas emissions. These cover a number of technologies designed to reduce the level of CO2 emitted into the atmosphere or to eliminate CO2 from ambient air. In this context, amine-based sorbents in aqueous solutions are broadly used in most advanced separation techniques currently implemented in industrial applications. It has been reported that the gas/liquid interface plays an important role in the early stages of the capture process, but how the interface influences the chemistry is still a matter of debate. With the help of first-principles molecular dynamics simulations, we show that monoethanolamine (MEA), a prototypical sorbent molecule, has a weak affinity for the air-water interface, where in addition it exhibits a lower nucleophilicity compared to bulk solution. The change in reactivity is due to the combination of structural and electronic factors, namely, the shift of the conformational equilibrium and the stabilization of the N-atom lone pair. Based on these results, strategies for improving the efficiency of alkanolamine sorbents are proposed. |
| 语种 | 英语 |
| WOS研究方向 | Chemistry |
| WOS类目 | Chemistry, Physical |
| WOS记录号 | WOS:001160597500001 |
| 来源期刊 | JOURNAL OF PHYSICAL CHEMISTRY B
 |
| 文献类型 | 期刊论文 |
| 条目标识符 | http://gcip.llas.ac.cn/handle/2XKMVOVA/293505 |
| 作者单位 | Centre National de la Recherche Scientifique (CNRS); Universite de Lorraine |
| 推荐引用方式 GB/T 7714 | . Reactivity of Monoethanolamine at the Air-Water Interface and Implications for CO2 Capture[J],2024,128(5). |
| APA | (2024).Reactivity of Monoethanolamine at the Air-Water Interface and Implications for CO2 Capture.JOURNAL OF PHYSICAL CHEMISTRY B,128(5). |
| MLA | "Reactivity of Monoethanolamine at the Air-Water Interface and Implications for CO2 Capture".JOURNAL OF PHYSICAL CHEMISTRY B 128.5(2024). |
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