Direct Air Capture of CO2 with an Amine Resin: A Molecular Modeling Study of the CO2 Capturing Process,Industrial & Engineering Chemistry Research

当前位置： X-MOL 学术 › Ind. Eng. Chem. Res. › 论文详情

Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)

Direct Air Capture of CO2 with an Amine Resin: A Molecular Modeling Study of the CO2 Capturing Process
Industrial & Engineering Chemistry Research ( IF 3.8 ) Pub Date : 2017-10-23 00:00:00 , DOI: 10.1021/acs.iecr.7b02613
Wim Buijs ₁ , Stijn de Flart ₁

Affiliation

Several reactions, known from other amine systems for CO₂ capture, have been proposed for Lewatit R VP OC 1065. The aim of this molecular modeling study is to elucidate the CO₂ capture process: the physisorption process prior to the CO₂-capture and the reactions. Molecular modeling yields that the resin has a structure with benzyl amine groups on alternating positions in close vicinity of each other. Based on this structure, the preferred adsorption mode of CO₂ and H₂O was established. Next, using standard Density Functional Theory two catalytic reactions responsible for the actual CO₂ capture were identified: direct amine and amine-H₂O catalyzed formation of carbamic acid. The latter is a new type of catalysis. Other reactions are unlikely. Quantitative verification of the molecular modeling results with known experimental CO₂ adsorption isotherms, applying a dual site Langmuir adsorption isotherm model, further supports all results of this molecular modeling study.

中文翻译：

用胺树脂直接捕获空气中的CO ₂：CO ₂捕获过程的分子模型研究

几个反应，从其它胺系统已知的用于CO ₂捕获，已经提出了用于的Lewatit VPřOC 1065这个分子建模研究的目的是阐明将CO ₂捕获过程：之前的CO物理吸附过程₂ -capture和反应。分子模拟得出该树脂具有在彼此紧邻的交替位置上具有苄基胺基的结构。基于该结构，确定了CO ₂和H ₂ O的优选吸附模式。接下来，使用标准的密度泛函理论确定了负责实际捕获CO _2的两个催化反应：直接胺和胺-H ₂O催化生成氨基甲酸。后者是一种新型的催化作用。其他反应不太可能。使用双站点Langmuir吸附等温线模型，利用已知的实验性CO ₂吸附等温线对分子模型结果进行定量验证，进一步支持了该分子模型研究的所有结果。

更新日期：2017-10-24

点击分享查看原文

点击收藏

公开下载

阅读更多本刊新发论文本刊介绍/投稿指南