氮掺杂碳材料分离烟道气的分子模拟

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文章编号：1003-9015（2025）-01-0131-10

中图分类号：TQ028.1 文献标志码：A DOI：10.3969/j.issn.1003-9015.2025.01.015

Abstract： In order to solve the problem that the single efect micro-pore size distribution nitrogen content nitrogen-doped carbon materials on CO2 adsorption are difficult to quantify，a slit pore model carbon-based adsorbents was constructed， the efects pore sizes，nitrogen doping amounts adsorption temperature on CO 2 （20 adsorption flue gas separation performance were quantitatively studied by Monte Carlo simulation.The adsorption mechanism wasanalyzed from the perspective relative concentration distribution adsorbents.The results show that CO2 adsorption capacity is affected by the synergistic effect pore size distribution nitrogen doping， the narrow micro-pores below O.8 nm have a greater fect on the adsorption capacity.The maximum CO2 adsorption capacity at O.8 nm in the simulated pore sizes range is 6.082mol⋅kg-1 at 1.5×105Pa ， nitrogen doping can improve the separation coefficient flue gas.The research results can provide a reference for the preparation， modification practical application carbon-based adsorbents.

Key words： carbon materials； adsorption; nitrogen doping; flue gas ; Monte Carlo simulation

1前言

近些年，温室气体尤其是 CO2 的过度排放造成了严重的全球变暖问题，碳捕集与封存成为全球共同面对的难题[1-3]。（剩余16227字）