胺类化合物捕捉CO2反应机制和影响因素的理论研究

项目名称： 胺类化合物捕捉CO2反应机制和影响因素的理论研究

项目编号： No.21207016

项目类型： 青年科学基金项目

立项/批准年度： 2013

项目学科： 环境化学

项目作者： 谢宏彬

作者单位： 大连理工大学

项目金额： 24万元

中文摘要： 随着CO2排放的不断增加,设计新型高效CO2捕捉材料成为一个非常活跃的研究领域。30%乙醇胺水溶液能从发电厂的废气中捕捉90%的CO2，却由于它和CO2高的反应热等缺点使得该材料不能被大规模的使用。因此实验研究通过大量尝试不同结构的胺及溶剂来寻找优化的胺类CO2捕捉材料。然而，胺溶液的哪些分子结构特性影响它吸收CO2的能力却没能得到很好的理解。本项研究拟使用量子化学方法研究多种不同结构的胺在不同溶剂下与CO2的反应机理，通过对比进而阐述胺分子结构的改变及不同溶剂对反应机理的影响；计算分子结构特性参数，建立胺类化合物吸收CO2的反应热、吸收容量和吸收速率的定量构效关系(QSAR)，揭示决定反应热、吸收容量和吸收速率的分子结构特性因素。研究结果可为实验室优化设计新型高效含胺基团CO2捕捉材料提供理论指导。

中文关键词： CO2 捕捉；胺溶液；环境风险；计算模拟；

英文摘要： As the increasing emissions of CO2, designing new and effective CO2 capture materials has become a very active research area. 30% Monoethanolamine (MEA) aqueous solution is able to capture 90% of CO2 in flue gas of power plant. However, due to its several overcomes such as high energy cost,30% MEA aqueous solution can not be used on a large scale. Therefore, lots of experimental studies try to design an effective amine-based CO2 capture material by changing either the molecular structure of amines or solvent.In this project, two aspects of theoretical studies are performed to find a guideline at the molecular level for designing such materials: 1) Studing the reaction mechanism for the reactions between various amines and CO2 in different solvents, which will give us a conclusion how the molecular structure of amines and solvents affect the reaction mechanism; 2) Constructing Quantitative Structure-Activity Relationship(QSAR) model of heat of reaction, absorption capacity and absorption rate for the process of amines absorbing CO2, which will reveal what kind of molecular structure characters are controlling factor for the heat of reaction, absorption capacity and adsorption rate.These results will provide a theoretical clue for designing new and effective amine-based material for CO2 capture in flue gas.

英文关键词： CO2 capture；Amines；Environmental Risk；Computational Simulation；