典型文献
Theoretical Study of Hydrogen-Bond Interactions of CO2 in Organic Absorbent 1,3-Diphenylguanidinet
文献摘要：
Carbon capture and storage tech-nology have been rapidly devel-oped to reduce the carbon diox-ide(CO2)emission into the envi-ronment.It has been found that the amine-based organic molecules could absorb CO2 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 CO2 to valuable chemicals under ambient condi-tions.However,how the DPG molecules interact with CO2 in an aqueous solution remains unclear.In this work,we perform molecular dynamics simulations to explore the atom-istic details of CO2 in the aqueous DPG.The simulated results reveal that the protonated DPGH+and the bicarbonate anions prefer to form complexes through different H-bond pat-terns.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 CO2 conversion in the aqueous DPG.
文献关键词：
中图分类号：
作者姓名：
Yiqiu Wang;Han Gao;Yajing Li;Igor Ying Zhang;Fei Xia
作者机构：
School of Chemistry and Molecular Engineering,NYU-ECNU Center for Computational Chemistry at NYU Shanghai,East China Normal University,Shanghai 200062,China;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
文献出处：
引用格式：
[1]Yiqiu Wang;Han Gao;Yajing Li;Igor Ying Zhang;Fei Xia-.Theoretical Study of Hydrogen-Bond Interactions of CO2 in Organic Absorbent 1,3-Diphenylguanidinet)[J].化学物理学报（英文版）,2022(03):471-480
A类：
Diphenylguanidinet,diphenylguanidine,DPGH+and
B类：
Theoretical,Study,Hydrogen,Bond,Interactions,Organic,Absorbent,Carbon,capture,storage,tech,nology,have,been,rapidly,reduce,diox,ide,emission,into,envi,ronment,It,has,found,that,amine,organic,molecules,could,absorb,efficiently,bicarbonate,salts,through,hydrogen,interactions,Recently,aqueous,solution,was,developed,trap,convert,valuable,chemicals,ambient,condi,However,how,remains,unclear,this,work,perform,molecular,simulations,explore,atom,istic,details,simulated,results,reveal,protonated,anions,prefer,complexes,different,pat,terns,These,double,bonds,are,quite,stable,thermodynamics,indicated,from,accurate,density,functional,theory,calculations,This,study,helpful,understand,catalytic,mechanism,conversion
AB值：
0.631593
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