氮化物在加氢催化剂表面的吸附_本科毕业设计论文.doc

山东科技大学本科毕业设计（论文） 氮化物在加氢催化剂表面的吸附 摘要 原油中有机氮含量一般在0.1%一0.2%（重量）之间，以芳香稠环的形式存在，主要有两种结构类型，非碱性吡咯类型和碱性吡啶类型。近年来，由于咔唑类化合物的分离和分析技术进一步发展和完善，国外石油地球化学家发现该类化合物蕴藏着丰富的地质一地球化学信息，尤其在油气运移、油藏聚集史及储层润湿性等方面的研究中展示了独特的优势和潜力。这一前沿领域的研究还可以优化油气开发方案，为提高油气的最终采收率带来显著的经济效益。所以本课题对比较典型的含氮杂环化合物一吡咯的吸附行为及吸附机理的研究具有一定的意义。 首先，通过分析吡咯在MoS2上吸附红外谱图和不同温度、压力条件下峰位置的变化来研究其吸附机理；再分析Material studio 软件绘制的吡咯在MoS2上吸附的3D图，观察其吸附位置，从而得到吸附机理。 其吸附机理为：吡咯在MoS2上的吸附有垂直吸附和平行吸附两种类型，垂直吸附是吸附在N原子上，平行吸附是吸附在C=C上。常温下，发生垂直吸附，高温下，不仅发生垂直吸附，还有平行吸附，而且平行吸附比垂直吸附更稳定。 关键词：含氮化合物；吡咯；加氢催化剂；红外光谱图；吸附模型 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