期刊
CATALYSIS TODAY
卷 109, 期 1-4, 页码 49-53出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.cattod.2005.08.024
关键词
adsorption; NiMoS; hydrodenitrogenation; quinoline; indole; acridine carbazole; heavy oil; density-functional theory
The adsorption of quinoline, acridine, indole, and carbazole on the well-defined NiMoS hydrotreating catalyst edge surface has been studied by means of density-functional theory (DFT) using a periodic supercell model. Quinoline and acridine, the basic nitrogen-containing molecules present in heavy oils, are preferably adsorbed on the Ni-edge surface through the lone pair electrons of the nitrogen atom, which produces relatively high adsorption energies (-Delta E-a = 16-26 kcal mol(-1)). Indole and carbazole, the non-basic nitrogen-containing molecules, primarily interact with the NiMoS catalyst edge surface through the pi-electrons of the carbon atoms. While indole preferentially adsorbs on the NiMoS surface through the P-carbon of the pyrrolic ring (-Delta E-a = 19 kcal mol(-1)), carbazole primarily interacts with the NiMoS surface through the phenyl rings (-Delta E-a = 13 kcal mol(-1)). The relative adsorptivities and energetically preferred adsorption modes of the nitrogen-containing molecules in heavy oils can provide insights into experimental observations about hydrodenitrogenation (HDN) kinetics and reaction pathways. (c) 2005 Elsevier B.V. All rights reserved.
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