Role of hydrogen bond capacity of solvents in reactions of amines with CO2:A computational study  

作　　者：Tingting Wang Hong-Bin Xie Zhiquan Song Junfeng Niu De-Li Chen Deming Xia Jingwen Chen 

机构地区：[1]Key Laboratory of Industrial Ecology and Environmental Engineering(Ministry of Education),School of Environmental Science and Technology,Dalian University of Technology,Dalian 116024,China [2]Research Center for Eco-environmental Engineering,Dongguan University of Technology,Dongguan 523808,China [3]Key Laboratory of the Ministry of Education for Advanced Catalysis Materials,Zhejiang Normal University,Jinhua 321004,China

出　　处：《Journal of Environmental Sciences》2020年第5期271-278,共8页环境科学学报（英文版）

基　　金：supported by the National Natural Science Foundation of China(Nos.21876024 and 21677028);the Major International(Regional)Joint Research Project(No.21661142001);the Program for Changjiang Scholars and Innovative Research Team in University(No.IRT_13R05);the Programme of Introducing Talents of Discipline to Universities(No.B13012);Supercomputing Center of Dalian University of Technology

摘　　要：Various computational methods were employed to investigate the zwitterion formation,a critical step for the reaction of monoethanolamine with CO2,in five solvents(water,monoethanolamine,propylamine,methanol and chloroform)to probe the effect of hydrogen bond capacity of solvents on the reaction of amine with CO2 occurring in the amine-based CO2 capture process.The results indicate that the zwitterion can be formed in all considered solvents except chloroform.For two pairs of solvents(methanol and monoethanolamine,propylamine and chloroform)with similar dielectric constant but different hydrogen bond capacity,the solvents with higher hydrogen bond capacity(monoethanolamine and propylamine)facilitate the zwitterion formation.More importantly,kinetics parameters such as activation free energy for the zwitterion formation are more relevant to the hydrogen bond capacity than to dielectric constant of the considered solvents,clarifying the hydrogen bond capacity could be more important than dielectric constant in determining the kinetics of monoethanolamine with CO2.

关 键 词：CO2 capture Amine solutions Solvent effect Hydrogen bond capacity Quantum and molecular mechanics (QM/MM)simulation Ab initio molecular dynamic(AIMD) SIMULATION 

分 类 号：X701[环境科学与工程—环境工程]