The N-O co-doped porous carbons with high specific surface areas and hierarchical pore structures were synthesized by KOH activation method using melamine urea-formaldehyde resin as the carbon precursor. The adsorption properties of toluene on all the samples were studied by experiments, density functional theory (DFT) calculation and grand canonical Monte Carlo (GCMC) simulation. Results showed N-O co-doped porous carbon exhibited a great specific surface area (2784.53 m² g⁻¹), a desirable pore volume (1.83 cm³ g⁻¹), a high nitrogen (16.16%) and oxygen content (15.75%), and especially an excellent toluene adsorption performance (813.6 mg g⁻¹, 25 °C). By correlating the adsorption capacity with physical and chemical property parameters, the main factors affecting the toluene adsorption were pore size and specific surface area. Furthermore, according to the theory calculation, the interaction between toluene and toluene can be improved by the N-O functional group and the multilayer adsorption can be formed. Considering this, we concluded that the optimal adsorption pore size of N-O co-doped porous carbons was 3–7 times as much as the toluene dynamic diameter. Such optimal adsorption pores not only provided a pathway and adsorption sites for toluene, but also had higher adsorption capacity of toluene. This study can be used to promote the molecular design of adsorbent of heteroatomic doping with an optimal adsorption pore size.

以三聚氰胺脲醛树脂为碳前驱体，通过KOH活化法合成了具有高比表面积和分级孔结构的NO共掺杂多孔碳。通过实验、密度泛函理论（DFT）计算和大经典蒙特卡罗（GCMC）模拟研究了甲苯对所有样品的吸附性能。结果表明NO共掺杂多孔碳表现出很大的比表面积（2784.53 m ² g ^-1）、理想的孔体积（1.83 cm ³ g ^-1）、高氮（16.16%）和氧含量（15.75%） ，尤其是优异的甲苯吸附性能（813.6 mg g ^-1, 25 °C)。通过将吸附容量与物理和化学性质参数相关联，影响甲苯吸附的主要因素是孔径和比表面积。此外，根据理论计算，NO官能团可以改善甲苯与甲苯之间的相互作用，形成多层吸附。考虑到这一点，我们得出结论，NO 共掺杂多孔碳的最佳吸附孔径是甲苯动态直径的 3-7 倍。这种最优的吸附孔不仅为甲苯提供了途径和吸附位点，而且对甲苯具有更高的吸附能力。该研究可用于促进具有最佳吸附孔径的杂原子掺杂吸附剂的分子设计。