摘要：由于世界经济的迅速发展，使得燃料油能源的消费需求也逐年增大。燃料油能源中含有大量的氮元素和硫元素，正因如此，燃料油能源的大量消耗使得大量的SO2和NOx无控制排放，而SO2和NOx会在空中与水结合形成酸，最终形成有强腐蚀性的酸雨，对全世界的环境和人类的健康都造成了巨大的危害。同时，大量的酸雨形成也对社会经济造成了不可估量的损失，据国内调查统计，我国有20个省市已不同程度的出现酸雨，最严重的地区降水的pH值甚至低于4.0，仅1995年，由SO2带来的酸雨污染对我国的工业、农业、绿色植被资源和国民的身体健康等造成的经济损失就多达1100多亿元，几乎已经达到我国1995年GDP的2%，正因为如此，如何脱除燃料油中的硫成分成为了世界科研工作者研究的热门领域，而苯并噻吩类含硫化合物是所有含硫化合物中最难脱硫的一类化合物。62049

本实验运用量子化学计算的方法，通过计算出单苯并噻吩在酸性FAU沸石上脱硫反应过程中每一步的能量变化情况，来分析得到实验中各个过渡态分子和中间体分子的化学结构。我们通过对整个化学反应过程中所产生的过渡态分子结构和中间体分子结构的研究，同时根据整个反应过程中每一步所发生的能量变化，从而对整个反应过程进行合理的分析。从分析结果中我们可以得到单苯并噻吩在酸性FAU沸石上脱硫反应的最终产物和该反应过程中所需要的能量和一些其他外界条件。

毕业论文关键词：燃料油；酸雨；FAU沸石；单苯并噻吩；脱硫

A theoretical study on desulfurization reaction of benzothiophene in acidic FAU zeolite

Abstract:Due to the rapid development of the world economy, the consumption demand for fuel oil energy is increasing year by year. Oil fuels contain great amounts of nitrogen and sulfur elements. Because of this, a large number of consumption of fuel oil energy cause the large amount of SO2 and NOx emissions without control. However, SO2 and NOx will form acid with water in air, which ultimately leads to the formation of strong corrosive acid rain. The acid causes great harm for the environment and human health all over the world. At the same time, the formation of a large number of acid rain have caused immeasurable losses to the economics. According to the survey, 20 provinces in our country have already acid rain. The pH value of the acid in the most serious area is lower than 4.0. In 1995, acid rain pollution caused by SO2 leads to an economic loss of up to 1100 billion yuan for industry, agriculture, green vegetation resources and health, which has almost reached the 2% of China's GDP in 1995. Therefore, how to remove the sulfur content from the fuel oil become a hot point in the field of scientific research. The benzothiophene is the most difficult component for removal in all sulfur contents.

In this work, using quantum chemistry method, we calculated energy values for each step of desulfurization process of benzothiophene in acidic FAU zeolite to analyze the chemical structures of transition states and intermediates. By the molecular structures and energy data, we can carry out a reasonable analysis. According to the calculated data, we can obtain the final product, the energy data, and other information for the desulfurization process in acidic FAU zeolite.

Keywords: oil fuel; acid rain; FAU zeolite; benzothiophene; desulfurization

 目录

1 绪论 1

1.1硫化物的危害 1

1.2硫化物的性质 1

1.2.1硫化物的类型 1

1.2.2硫化物的分布 3

1.3世界各国的燃料油的标准含硫量