Optimal pore size design guided by GCMC molecular simulation for VOCs adsorption
发布时间：2024-09-30
点击次数：
DOI码：10.1016/j.micromeso.2022.112081
所属单位：中南大学
发表刊物：Microporous and Mesoporous Materials
关键字：Adsorption; Aperture adjustment; GCMC; Porous carbon; VOC
摘要：Adsorption has been proved to be an effective control method of Volatile organic compounds (VOCs). However, the design of porous carbon materials with a high VOCs adsorption performance is still a challenging topic. Herein, we proposed a novel material preparation path, namely, the synthesis of porous carbon materials guided by molecular simulation. Firstly, the optimal adsorption pore size of VOCs was calculated by grand canonical Monte Carlo (GCMC) simulation, and then cork based porous carbon with the optimal pore size controlled by urea and KOH was prepared. The sample treated at 900 °C had a specific surface area of 1940 m2/g, a total pore volume of 1.27 cm3/g, a micropore volume of 0.71 cm3/g, which showed an excellent VOCs adsorption performance at 25 °C. Specifically, the dynamic adsorption capacity of acetone and toluene were 6.1 mmol/g and 5.4 mmol/g, and the static adsorption capacity of acetone and toluene were 17.5 mmol/g (18 kPa) and 9.5 mmol/g (3 kPa), respectively. In terms of the pore size distribution, the contribution of the optimal pore sizes to the adsorption process was estimated to be about 69% for acetone and 59% for toluene. Besides, the relationship between the optimal pore size and its adsorption capacity was explored by mathematical methods, which showed a highly linear one. This study provides a novel idea for the design and optimization of excellent adsorbent materials.
论文类型：期刊论文
论文编号：112081
卷号：341
ISSN号：13871811
是否译文：否
发表时间：2022-08-01
收录刊物：SCI
发布期刊链接：https://www.sciencedirect.com/science/article/pii/S1387181122003997?via%3Dihub