The soot produced in the process of coal pyrolysis seriously affect the atmosphere environment and health of human beings. This study used naphthalene-the most abundant precursor species in coal tar-was used as a raw material to conduct pyrolysis experiments in a self-designed drop tube furnace, combined with density functional theory, to explore the influence mechanism of Na in the formation of coal-derived soot. The microstructure and functional group information of soot derived from the pyrolysis of naphthalene are obtained through transmission electron microscopy, infrared spectroscopy, Raman spectroscopy and XPS analysis. The experimental result shows that Na can inhibit the aggregation of polycyclic aromatic hydrocarbons, resulting in a shorter average length of graphite-like crystallites in the soot particles, and promoting the oxidation of the soot surface. The simulation result shows that Na inhibits the polymerization of aromatic rings. These experiments and simulation results show that the ions formed by gaseous Na form a Na⁺-π structure with naphthalene, which increases the energy barrier of the reaction between naphthalene molecules and naphthalene radicals and inhibits the polymerization of aromatic rings.

煤热解过程中产生的烟尘严重影响大气环境和人类健康。本研究以煤焦油中含量最丰富的前驱物萘为原料，在自行设计的滴管式炉中进行热解实验，结合密度泛函理论，探讨Na对煤焦油形成过程的影响机理。煤衍生的烟灰。通过透射电子显微镜、红外光谱、拉曼光谱和XPS分析获得了萘热解产生的烟尘的微观结构和官能团信息。实验结果表明，Na 可以抑制多环芳烃的聚集，导致烟灰颗粒中类石墨微晶的平均长度较短，并促进烟尘表面的氧化。模拟结果表明Na抑制了芳环的聚合。这些实验和模拟结果表明气态 Na 形成的离子形成了 Na与萘形成⁺ -π结构，增加萘分子与萘自由基反应的能垒，抑制芳环聚合。