氮掺杂碳材料分离烟道气的分子模拟  

Molecular simulation of flue gas separation by nitrogen-doped carbon materials

作　　者：彭洁 王子瑶 唐忠利[1] 李文彬 张东辉[1] PENG Jie;WANG Ziyao;TANG Zhongli;LI Wenbin;ZHANG Donghui(School of Chemical Engineering and Technology,Tianjin University,Tianjin 300350,China)

机构地区：[1]天津大学化工学院,天津300350

出　　处：《高校化学工程学报》2025年第1期131-140,共10页Journal of Chemical Engineering of Chinese Universities

基　　金：国家重点研发项目(2019YFB1505002)。

摘　　要：针对氮掺杂碳材料的微孔孔径分布和氮含量对CO_(2)吸附的单一影响难以量化问题,构建碳基吸附剂的狭缝孔模型,使用蒙特卡洛模拟方法,定量研究孔径结构、氮掺杂量、吸附温度对CO_(2)吸附及烟道气分离性能的影响,并从吸附质的相对浓度分布角度分析吸附机理。结果表明:CO_(2)吸附容量受孔径分布和氮掺杂量的协同作用,但0.8 nm以下的窄微孔对吸附量影响更大,1.5×10^(5)Pa时在模拟孔径范围内0.8 nm处CO_(2)吸附量最大为6.082 mol·kg^(-1),氮掺杂可以提高烟道气分离系数。研究结果可为碳基吸附剂的制备、改性和实际应用提供参考。In order to solve the problem that the single effect of micro-pore size distribution and nitrogen content of nitrogen-doped carbon materials on CO_(2)adsorption are difficult to quantify,a slit pore model of carbon-based adsorbents was constructed,and the effects of pore sizes,nitrogen doping amounts and adsorption temperature on CO_(2)adsorption and flue gas separation performance were quantitatively studied by Monte Carlo simulation.The adsorption mechanism was analyzed from the perspective of relative concentration distribution of adsorbents.The results show that CO_(2)adsorption capacity is affected by the synergistic effect of pore size distribution and nitrogen doping,and the narrow micro-pores below 0.8 nm have a greater effect on the adsorption capacity.The maximum CO_(2)adsorption capacity at 0.8 nm in the simulated pore sizes range is 6.082 mol·kg^(-1)at 1.5×10^(5)Pa,and nitrogen doping can improve the separation coefficient of flue gas.The research results can provide a reference for the preparation,modification and practical application of carbon-based adsorbents.

关 键 词：碳材料 吸附 氮掺杂 烟道气 蒙特卡洛模拟 

分 类 号：TQ028.1[化学工程]