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

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.

Keywords: supramolecular organic framework functionalization modelling and simulation carbon capture and storage

Received: 27 February 2021
Revised: 13 May 2021
Accepted manuscript online: 27 May 2021

PACS:	81.05.Rm	(Porous materials; granular materials)
	68.43.-h	(Chemisorption/physisorption: adsorbates on surfaces)
	31.15.E	(Density-functional theory)
	05.10.Ln	(Monte Carlo methods)

Fund: 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).

Corresponding Authors: Guo-Liang Xu
E-mail: xugliang@htu.edu.cn

Cite this article:

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 2021 Chin. Phys. B 30 118105

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

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