Citation: Jie ZHAO, Huili ZHANG, Xiaoqing LU, Zhaojie WANG. Theoretical calculations of CO₂ capture and separation by functional groups modified 2D covalent organic framework[J]. Chinese Journal of Inorganic Chemistry, ;2025, 41(2): 275-283. doi: 10.11862/CJIC.20240213 shu

Theoretical calculations of CO₂ capture and separation by functional groups modified 2D covalent organic framework

1.
Pipe Network Group (Xinjiang) United Pipeline Co., Ltd., Urumqi 830000, China
2.
School of Materials Science and Engineering, China University of Petroleum (East China), Qingdao, Shandong 266580, China

Corresponding author: Zhaojie WANG, wangzhaojie@upc.edu.cn
Received Date: 4 June 2024
Revised Date: 13 September 2024

Figures(8)

By introducing polar functional groups such as —OH, —NH₂, and —SO₃H, two-dimensional truxenonebased covalent organic frameworks (TRO-COFs) with high surface area and imine bond connections are designed. The influence of polar functional groups on the CO₂ capture performance of TRO COFs is explored using grand canonical Monte Carlo simulation (GCMC) and density functional theory (DFT) at 298 K and 0-1.0×10⁵ Pa. Analysis of binding energy and cohesive energy indicate that the functional groups modified TRO-COFs still maintain high structural stability. The introduction of functional groups significantly enhances the CO₂ adsorption performance, with the order as follows: TRO-COF-SO₃H>TRO-COF-NH₂>TRO-COF-OH>TRO-COF-H. Notably, TRO-COF-SO₃H exhibits the highest CO₂ adsorption capacity of 8.02 mmol·g^-1 with a selectivity of CO₂ over N₂ and CH₄ at 298 K and 1.0×10⁵ Pa (37 and 26). Moreover, the different effects of functional groups on CO₂ capture and separation are illustrated through the radial distribution function and adsorption density distribution. Finally, the modified mechanism of functional groups is elucidated from the heat of adsorption, van der Waals (vdW), and Coulomb interactions.
- covalent organic framework,
- CO₂ capture and separation,
- density functional theory,
- giant canonical Monte Carlo
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Theoretical calculations of CO2 capture and separation by functional groups modified 2D covalent organic framework

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通讯作者: 陈斌, bchen63@163.com

Theoretical calculations of CO₂ capture and separation by functional groups modified 2D covalent organic framework