1、论文“Ultrahigh CO₂ capture and separation in 3D Cage-COFs: Synergistic effect from Li, topology, and pore size”被Separation and Purification Technology（2024年中科院SCI期刊一区TOP期刊，IF=8.1）接收！该工作研究了常见改性手段——碱金属Li、拓扑结构调控和孔径调节三者协同改性三维共价有机骨架（3D COFs）提升其CO₂捕获与分离性能的微观机制，为设计新型CO₂吸附剂材料提供了重要的指导意义。

Highlights

Ÿ   CO₂ capture and separation performances are evaluated in 3D Cage-COFs modified by Li, topology, and pore size using GCMC and DFT.

Ÿ   There is a synergistic effect between Li, topology, and pore size modification in enhancing the selective CO₂ capture performance.

Ÿ   COF-3fold-OLi2 exhibits the best CO₂ capture capacity of 236.10 cm³ cm^-3 with the CO₂ over N₂/CH₄ selectivity of 205.87/94.37 at 298 K and 1.0 bar.

Ÿ   Optimized adsorption pore environment is the main reason for enhanced performance.

Ÿ   Grasp the degree of modification to maximize synergistic effect.

https://doi.org/10.1016/j.seppur.2024.129897

2、论文“Coordination environment regulated Li-COFs for efficient CO₂ capture and separation over N₂ and CH₄”被Applied Surface Science（2024年中科院SCI期刊二区TOP期刊，IF=6.3）接收！该工作研究了金属-共价有机骨架（M-COFs）中配位环境对选择性捕获CO₂的影响机制，为设计新型M-COFs提供了重要的理论基础。

Highlights

Ÿ   CO₂ capture and separation performances in Li-COF-XYs regulated coordination environment are evaluated using GCMC and DFT.

Ÿ   There is a linear relationship between the electronegativity of the coordination environment andCO₂ capture performance.

Ÿ   Li-COF-ON shows the highest CO₂ capture capacity of 7.99 mmol g^-1 with CO₂ selectivity over N₂/CH₄ of 127.26/86.45 at 298 K and 1.0 bar.

Ÿ  Pore characteristics impact CO₂ capture and separation performances within similar coordination environments.

https://doi.org/10.1016/j.apsusc.2024.161368