In:
Advanced Theory and Simulations, Wiley, Vol. 5, No. 12 ( 2022-12)
Abstract:
Covalent organic frameworks (COFs) are emerging adsorbent materials for CO 2 capture and separation due to their tunable pore size, periodic permutation, and chemical thermal stability. Herein, four functionalized 3D COF‐300s (COF‐300‐X, X = –SO 3 H, –NO 2 , –OH, and –NH 2 ) for CO 2 adsorption and separation are studied by using density functional theory and grand canonical Monte Carlo simulation. The results show that four functionalized COF‐300s could create a feasible environment for CO 2 adsorption with high accessible surface area, suitable pore size, and high porosity. The CO 2 adsorption capacity in COF‐300s could be significantly improved by functionalization. In comparison, the best performing COF‐300‐SO 3 H shows a superior CO 2 adsorption capacity of 6.23 mmol g −1 and a high CO 2 /N 2 selectivity of 393 at 298 K and 100 kPa. The adsorption heat and interaction analyses demonstrate that the CO 2 affinity in COF‐300s is enhanced by the introduction of polar functional groups, which renders great CO 2 adsorption and separation performances. The gas distribution shows that the adsorption sites are concentrated near the functional groups and the distribution of CO 2 in COF‐300‐SO 3 H has a characteristic of multilayer adsorptions. This work highlights COF‐300‐SO 3 H as an outperforming adsorbent candidate for CO 2 capture and separation.
Type of Medium:
Online Resource
ISSN:
2513-0390
,
2513-0390
DOI:
10.1002/adts.202200588
Language:
English
Publisher:
Wiley
Publication Date:
2022
detail.hit.zdb_id:
2894557-8
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