Theoretical Study of Hydrogen-Bond Interactions of CO_(2) in Organic Absorbent 1,3-Diphenylguanidine  

理论研究二氧化碳在有机吸收剂1,3-二苯胍中的氢键相互作用

作　　者：Yiqiu Wang Han Gao Yajing Li Igor Ying Zhang Fei Xia 王伊秋;高菡;李亚静;张颖;夏飞(华东师范大学化学与分子工程学院,上海纽约大学与华东师大联合计算化学中心,上海200062;复旦大学,上海市分子催化和功能材料重点实验室,物质计算科学教育部重点实验室,上海200433)

机构地区：[1]School of Chemistry and Molecular Engineering,NYU-ECNU Center for Computational Chemistry at NYU Shanghai,East China Normal University,Shanghai 200062,China [2]Collaborative Innovation Center of Chemistry for Energy Materials,Shanghai,Key Laboratory of Molecular Catalysis and Innovative Materials,MOE Key Laboratory of Computational Physical Sciences,Departments of Chemistry,Fudan University,Shanghai 200433,China

出　　处：《Chinese Journal of Chemical Physics》2022年第3期471-480,I0002,共11页化学物理学报（英文）

基　　金：supported by the National Natural Science Foundation of China(No.21973015 and No.22125301)。

摘　　要：Carbon capture and storage technology have been rapidly developed to reduce the carbon dioxide(CO2)emission into the environment.It has been found that the amine-based organic molecules could absorb CO_(2) efficiently and form the bicarbonate salts through hydrogen-bond(H-bond)interactions.Recently,the aqueous 1,3-diphenylguanidine(DPG)solution was developed to trap and convert CO_(2) to valuable chemicals under ambient conditions.However,how the DPG molecules interact with CO_(2) in an aqueous solution remains unclear.In this work,we perform molecular dynamics simulations to explore the atomistic details of CO_(2) in the aqueous DPG.The simulated results reveal that the protonated DPGH+and the bicarbonate anions prefer to form complexes through different H-bond patterns.These double H-bonds are quite stable in thermodynamics,as indicated from the accurate density functional theory calculations.This study is helpful to understand the catalytic mechanism of CO_(2) conversion in the aqueous DPG.

关 键 词：CO2 conversion Molecular dynamics simulation Density functional theory calculation Double H-bond 1 3-diphenylguanidine 

分 类 号：O641.3[理学—物理化学]