氮化物在加氢催化剂表面的吸附.doc

摘要关键词： Abstract Organic nitrogen content in the crude oil is generally between 0.1% to 0.2% (by weight), exist in polycyclic aromatic forms, there are mainly two kinds of structure types, non alkaline pyrrole types and alkaline pyridine type. In recent years, due to separation and analysis technology of carbazole compounds have a further development and perfection, foreign Petroleum geochemists found that the compounds contain abundant geological and geochemical information, especially the research on the migration of oil and gas accumulation history, reservoir and reservoir wettability and other aspects of the show unique advantages and potential. This field can also optimize the oil gas development project and bring significant economic benefits for improving oil and gas recovery. So this research in the study of typical nitrogen heterocyclic compounds-pyrrole adsorption behavior and mechanism has certain significance. First of all, through adsorption IR spectra analysis of pyrrole on MoS2 and under different temperature, pressure conditions to study the mechanism of adsorption. Then analysis the 3D map of Pyrrole adsorption on MoS2, observing the adsorption site, getting the adsorption mechanism. The adsorption mechanism is that there are two types of adsorption of pyrrole on MoS2, vertical adsorption and parallel adsorption. Vertical adsorption was occurred in the N atom and parallel adsorption was occurred in the C=C. Vertical adsorption occurs at room temperature and at high temperature, not only occurs vertical adsorption but also parallel adsorption. And parallel adsorption is more stable than vertical adsorption. Keywords: nitrogenous compounds; pyrrole; hydrogenation catalyst; in situ FTIR spectra; adsorption model 目录 1 文献综述 1 1.1有机含氮化合物的研究新进展 1 1.2加氢催化剂 4 1.3“原位”红外 8 1.4Material studio 软件 14 2 实验及模拟 16 2.1实验方法及步骤 16 2.2Material Studio 软件介绍与模拟步骤 16 3 结果与讨论 18 3.1红外光谱图的分析 18 3.2Material Studio 模拟结果及分析 24 结论 33 参考文献 34 致谢 38 英文文献 39 文献翻译 54 1 文献综述 1.