High adsorption and separation performance ofCO2 over N2 in azo-based (N=N) pillar[6]arene supramolecular organic frameworks

doi:10.1088/1674-1056/ac05b5

中国物理B ›› 2021, Vol. 30 ›› Issue (11): 118105-118105.doi: 10.1088/1674-1056/ac05b5

High adsorption and separation performance ofCO₂ over N₂ in azo-based (N=N) pillar[6]arene supramolecular organic frameworks

Yong-Chao Jiang(姜永超)¹, Gui-Xia Li(李桂霞)¹, Gui-Feng Yu(于桂凤)¹, Juan Wang(王娟)¹, Shu-Lai Huang(黄树来)¹, and Guo-Liang Xu(徐国亮)^2,†

1 College of Science and Information, Qingdao Agricultural University, Qingdao 266109, China;
2 School of Physics, Henan Normal University, Xinxiang 453007, China

收稿日期:2021-02-27 修回日期:2021-05-13 接受日期:2021-05-27 出版日期:2021-10-13 发布日期:2021-11-06
通讯作者: Guo-Liang Xu E-mail:xugliang@htu.edu.cn
基金资助:
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), and the Cultivation Fund of Henan Normal University, China (Grant No. 2020PL15).

High adsorption and separation performance ofCO₂ over N₂ in azo-based (N=N) pillar[6]arene supramolecular organic frameworks

Yong-Chao Jiang(姜永超)¹, Gui-Xia Li(李桂霞)¹, Gui-Feng Yu(于桂凤)¹, Juan Wang(王娟)¹, Shu-Lai Huang(黄树来)¹, and Guo-Liang Xu(徐国亮)^2,†

1 College of Science and Information, Qingdao Agricultural University, Qingdao 266109, China;
2 School of Physics, Henan Normal University, Xinxiang 453007, China

Received:2021-02-27 Revised:2021-05-13 Accepted:2021-05-27 Online:2021-10-13 Published:2021-11-06
Contact: Guo-Liang Xu E-mail:xugliang@htu.edu.cn
Supported by:
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), and the Cultivation Fund of Henan Normal University, China (Grant No. 2020PL15).

摘要/Abstract

摘要： Azo-based pillar[6]arene supramolecular organic frameworks are reported for CO₂ and N₂ adsorption and separation by density functional theory and grand canonical Monte-Carlo simulation. Azo-based pillar[6]arene provides suitable environment for CO₂ adsorption and selectivity. The adsorption and selectivity results show that introducing azo groups can effectively improve CO₂ adsorption and selectivity over N₂, and both CO₂ adsorption and CO₂ selectivity over N₂ follow the sequence pillar[6]arene_N4 > pillar[6]arene_N2 > pillar[6]arene. Pillar[6]arene_N4 exhibits CO₂ adsorption capacity of ～ 1.36 mmol/g, and superior selectivity of CO₂ over N₂ of ～ 116.75 with equal molar fraction at 1 bar (1 bar=10⁵ Pa) and 298 K. Interaction analysis confirms that both the Coulomb and van der Waals interactions between CO₂ with pillar[6]arene frameworks are greater than that of N₂. The stronger affinity of CO₂ with pillar[6]arene_N4 than other structures and the larger isosteric heat differences between CO₂ and N₂ rendered pillar[6]arene_N4 to present the high CO₂ adsorption capacity and high CO₂ selectivity over N₂. Our results highlight the potential of azo-functionalization as an excellent means to improve pillar[6]arene for CO₂ capture and separation.

关键词: supramolecular organic framework, functionalization, modelling and simulation, carbon capture and storage

Abstract: Azo-based pillar[6]arene supramolecular organic frameworks are reported for CO₂ and N₂ adsorption and separation by density functional theory and grand canonical Monte-Carlo simulation. Azo-based pillar[6]arene provides suitable environment for CO₂ adsorption and selectivity. The adsorption and selectivity results show that introducing azo groups can effectively improve CO₂ adsorption and selectivity over N₂, and both CO₂ adsorption and CO₂ selectivity over N₂ follow the sequence pillar[6]arene_N4 > pillar[6]arene_N2 > pillar[6]arene. Pillar[6]arene_N4 exhibits CO₂ adsorption capacity of ～ 1.36 mmol/g, and superior selectivity of CO₂ over N₂ of ～ 116.75 with equal molar fraction at 1 bar (1 bar=10⁵ Pa) and 298 K. Interaction analysis confirms that both the Coulomb and van der Waals interactions between CO₂ with pillar[6]arene frameworks are greater than that of N₂. The stronger affinity of CO₂ with pillar[6]arene_N4 than other structures and the larger isosteric heat differences between CO₂ and N₂ rendered pillar[6]arene_N4 to present the high CO₂ adsorption capacity and high CO₂ selectivity over N₂. Our results highlight the potential of azo-functionalization as an excellent means to improve pillar[6]arene for CO₂ capture and separation.

Key words: supramolecular organic framework, functionalization, modelling and simulation, carbon capture and storage

中图分类号: (Porous materials; granular materials)

81.05.Rm

68.43.-h (Chemisorption/physisorption: adsorbates on surfaces) 31.15.E (Density-functional theory) 05.10.Ln (Monte Carlo methods)

Yong-Chao Jiang(姜永超), Gui-Xia Li(李桂霞), Gui-Feng Yu(于桂凤), Juan Wang(王娟), Shu-Lai Huang(黄树来), and Guo-Liang Xu(徐国亮). High adsorption and separation performance ofCO₂ over N₂ in azo-based (N=N) pillar[6]arene supramolecular organic frameworks[J]. 中国物理B, 2021, 30(11): 118105-118105.

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High adsorption and separation performance ofCO₂ over N₂ in azo-based (N=N) pillar[6]arene supramolecular organic frameworks

High adsorption and separation performance ofCO₂ over N₂ in azo-based (N=N) pillar[6]arene supramolecular organic frameworks

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