High adsorption and separation performance of CO_(2) over N2 in azo-based(N=N)pillar[6]arene supramolecular organic frameworks  

作　　者：Yong-Chao Jiang Gui-Xia Li Gui-Feng Yu Juan Wang Shu-Lai Huang Guo-Liang Xu 姜永超;李桂霞;于桂凤;王娟;黄树来;徐国亮(College of Science and Information,Qingdao Agricultural University,Qingdao 266109,China;School of Physics,Henan Normal University,Xinxiang 453007,China)

机构地区：[1]College of Science and Information,Qingdao Agricultural University,Qingdao 266109,China [2]School of Physics,Henan Normal University,Xinxiang 453007,China

出　　处：《Chinese Physics B》2021年第11期625-631,共7页中国物理B（英文版）

基　　金：Project supported by Shandong Province Higher Education Science and Technology Program,China(Grant No.J17KA016);State Key Laboratory of Bio-Fibers and Eco-Textiles(Grant No.K2019-12);the Cultivation Fund of Henan Normal University,China(Grant No.2020PL15).

摘　　要：Azo-based pillar[6]arene supramolecular organic frameworks are reported for CO_(2) and N_(2) adsorption and separation by density functional theory and grand canonical Monte–Carlo simulation.Azo-based pillar[6]arene provides suitable environment for CO_(2) adsorption and selectivity.The adsorption and selectivity results show that introducing azo groups can effectively improve CO_(2) adsorption and selectivity over N_(2),and both CO_(2) adsorption and CO_(2) selectivity over N_(2) follow the sequence pillar[6]arene N_(4)>pillar[6]arene N2>pillar[6]arene.Pillar[6]arene N_(4) exhibits CO_(2) adsorption capacity of1.36 mmol/g,and superior selectivity of CO_(2) over N_(2) of116.75 with equal molar fraction at 1 bar(1 bar=105 Pa)and 298 K.Interaction analysis confirms that both the Coulomb and van derWaals interactions between CO_(2) with pillar[6]arene frameworks are greater than that of N_(2).The stronger affinity of CO_(2) with pillar[6]arene N_(4) than other structures and the larger isosteric heat differences between CO_(2) and N2 rendered pillar[6]arene N4 to present the high CO_(2) adsorption capacity and high CO_(2) selectivity over N_(2).Our results highlight the potential of azo-functionalization as an excellent means to improve pillar[6]arene for CO_(2) capture and separation.

关 键 词：supramolecular organic framework FUNCTIONALIZATION modelling and simulation carbon capture and storage 

分 类 号：TQ424[化学工程] X701[环境科学与工程—环境工程]