Abstract Using combination of density functional theory calculation and dispersion corrections, we try to find the correlation between nature of nitrogen-containing compounds (indole, quinoline, carbazole and acridine) as well as their hydrodenitrogenation intermediates and the adsorption strength of them over multisite NiMoS nanocluster, and to utilize the correlation into the competitive adsorption between N-compounds and S-compounds. The competitiveness of aromatic compounds and HDT by-products are included. The results show the adsorption strength is not only dominant by the electronegativity but also influenced by the morphology of N-compounds and the lowest-unoccupied molecular orbitals of active sites. For multisite NiMoS, the influence of competitive adsorption decreases as Corner ≈ Mo-Edge > S-Edge; for certain N-compound series, almost all the adsorption strength is larger than that of corresponding S-compound. Except for the N-compounds themselves, the potential strong inhibitors should be the partial or fully saturated intermediates as well as ammonia.

中文翻译：

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含硫和含氮化合物在 NiMoS 纳米团簇上的竞争吸附：电负性、形貌和分子轨道与吸附强度的相关性

摘要 结合密度泛函理论计算和色散校正，我们试图找到含氮化合物（吲哚、喹啉、咔唑和吖啶）的性质及其加氢脱氮中间体及其在多位点 NiMoS 纳米团簇上的吸附强度之间的相关性。 ，并将相关性用于 N 化合物和 S 化合物之间的竞争吸附。包括芳香族化合物和 HDT 副产品的竞争力。结果表明，吸附强度不仅受电负性的支配，而且还受N-化合物的形貌和活性位点的最低未占分子轨道的影响。对于多位点 NiMoS，竞争吸附的影响随着 Corner ≈ Mo-Edge > S-Edge 而减小；对于某些 N 化合物系列，几乎所有的吸附强度都大于相应的S-化合物。除了 N-化合物本身，潜在的强抑制剂应该是部分或完全饱和的中间体以及氨。