近日，课题组硕士生辛慧丽论文“Functionalized linker to form high-symmetry adsorption sites in micropore COF for CO₂ capture and separation: insight from GCMC simulations”被Journal of Materials Science（2021年中科院SCI期刊三区，IF=4.209）接收！

Abstract

Understanding the internal mechanism of CO₂ adsorption and separation of COF adsorbent materials is of great significance for high-efficiency carbon capture and storage (CCS). Herein, polyarylether-based covalent organic frameworks (PAE-COFs) structures with functionalized –CN, –COOH, and –C(NH₂)NOH groups were evaluated for CO₂ adsorption and separation over N₂ by using grand canonical Monte Carlo (GCMC) simulation and density functional theory (DFT). Our calculation results showed that the adsorption and separation performance of CO₂ in COF frameworks was related to the physical characteristics of pores, the types of gas molecules, and the interaction between COFs and gas molecules. JUC-505 modified by –CN functional group provided a feasible microporous environment with moderate specific surface area and porosity, presenting a high CO₂ adsorption capacity of 5.14 mmol/g at 273 K and 1 bar. The PAE-COFs structures had good CO₂/N₂ separation performance, in which the CO₂/N₂ selectivity of JUC-505-COOH reached up to 90 at 273 K and 1 bar. Interactions analysis showed that the van der Waals and Coulomb interactions between CO₂ and the framework were significantly stronger than those between N₂ and the framework. Therefore, CO₂ had a higher adsorption heat, which led to the larger adsorption capacity and the high selectivity of CO₂ over N₂. The gas radial distribution functions and 2D density distribution displayed that the CO₂ adsorption corresponded to a multi-layer adsorption in frameworks, leading to the high performances of PAE-COFs for CO₂ capture and separation.

https://link.springer.com/article/10.1007/s10853-022-07008-y