Abstract This study conducted experiments on shale oil production with less S/N/O compounds by microwave pyrolysis of oil shale (MW) compared with conventional pyrolysis (CON). Mass balances of S/N/O elements during MW and CON were performed. Organic S/N/O compounds in shale oils were identified by electrospray ionization Fourier transform ion cyclotron resonance mass spectrometry (ESI FT-ICR MS) and their transformation mechanisms were investigated at a molecular level. Results indicate MW promoted S/N/O transform into chars and/or gases, reducing contents in shale oils by the maximum of 76.13, 13.22 and 27.86%, respectively. MW primarily facilitates rupture of C S and C N bonds and polymerization in S/N/O compounds. For S/N compounds with lower double band equivalents (DBEs), C S and C N bonds are readily to break producing H2S and NH3, while for those with higher DBEs, polymerization tends to occur. These reactions augmented the relative abundances (RAs) of S/N compounds with higher DBEs. For O2 species, however, side chains containing carboxyl group tend to fragment from aromatic rings, thus fatty acids (DBE = 1) present the highest RAs. Reaction mechanisms of S/N/O compounds during MW were proposed and discussed at a molecular lever, which would provide technical guidance for industrial applications.

中文翻译：

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油页岩微波热解过程中有机S/N/O化合物的转化机理：与常规热解的对比研究

摘要 本研究开展了油页岩微波热解 (MW) 与常规热解 (CON) 相比，含更少 S/N/O 化合物的页岩油生产实验。在 MW 和 CON 期间进行了 S/N/O 元素的质量平衡。页岩油中的有机 S/N/O 化合物通过电喷雾电离傅立叶变换离子回旋共振质谱 (ESI FT-ICR MS) 进行鉴定，并在分子水平上研究了它们的转化机制。结果表明，MW 促进了 S/N/O 向炭和/或气体的转化，使页岩油中的含量分别降低了 76.13、13.22 和 27.86%。MW 主要促进 CS 和 CN 键的断裂以及 S/N/O 化合物中的聚合。对于双带当量 (DBE) 较低的 S/N 化合物，CS 和 CN 键很容易断裂，产生 H2S 和 NH3，而对于那些具有较高 DBE 的人，往往会发生聚合。这些反应增加了具有较高 DBE 的 S/N 化合物的相对丰度 (RA)。然而，对于 O2 物种，含有羧基的侧链倾向于从芳环中断裂，因此脂肪酸 (DBE = 1) 呈现最高的 RA。从分子水平提出并讨论了S/N/O化合物在MW过程中的反应机理，为工业应用提供了技术指导。