近日，课题组硕士生许圣玉论文“Li-decorated β1-Graphyne for High-performance CO₂ Capture and Separation over N₂”被Applied Surface Science.（2022年中科院SCI期刊一区TOP期刊，IF=7.392）接收！

Abstract

The selective CO₂ adsorption is of great significance to many processes related to energy and the environment. Herein, CO₂/N₂ adsorption and separation in Li-doped 2D graphyne allotrope (β1-GY) were studied by using grand canonical Monte Carlo simulation and density functional theory approaches. The results showed that Li atoms were stably combined with β1-GY and the binding energy was 2.85−3.60 eV, which ensured the structural stability of Li-doped β1-graphyne (Li-β1-GY) for CO₂/N₂ adsorption and separation. Different Li doping types were evaluated, and five Li-β1-GY structures were screened, including the a, b, c, ac, and bc structures. Li doping provided more adsorption sites and improved the CO₂ adsorption performance. Among all Li-β1-GYs, the ac structure showed the best CO₂ adsorption performance. The CO₂ adsorption capacity in ac reached 11.10 mmol^-1 g^-1 at 298 K and 100 kPa, which was higher than that of the well-known Mg-MOF-74 (~8.60 mmol^-1 g^-1) under the same condition. At 298 K and 100 kPa, the CO₂/N₂ selectivity reached 328. The gas distribution confirmed that CO₂ was adsorbed around the Li and C atoms and demonstrated the significant improvement of C atoms around Li atoms on the CO₂ adsorption. The interaction analyses showed that Li doping enhanced the CO₂-framework interaction more distinctively than the N₂-framework interaction, leading to an ultra-high CO₂ adsorption capacity and CO₂/N₂ selectivity. Results of this work highlighted Li-β1-GYs as promising materials for CO₂/N₂ adsorption and separation.

https://www.sciencedirect.com/science/article/pii/S0169433222022528?via%3Dihub