Theoretical and Experimental Studies on the Thermal Cracking of Tetrahydrothiophene

详细信息    查看全文

• 作者：Daohong Xia ; Yongliang Tian ; Genquan Zhu ; Yuzhi Xiang ; Liwen Luo ; Thomas T.-S. Huang
• 刊名：Energy & Fuels
• 出版年：2007
• 出版时间：January 2007
• 年：2007
• 卷：21
• 期：1
• 页码：1 - 6
• 全文大小：149K
• 年卷期：v.21,no.1(January 2007)
• ISSN：1520-5029

文摘

As a representative compound of cyclic sulfides, tetrahydrothiophene in different solvents was thermallydecomposed under several high temperatures in a microreactor. The observed sulfur-containing productdistribution reveals that the solvent used has a large effect on the sulfur distribution. When benzene was thesolvent, dihydrothiophene, thiophene, and hydrogen sulfide were the main sulfur compounds produced in thedecomposition process. However, only hydrogen sulfide was the main product when tetrahydrothiophene intetralin was thermally decomposed. 1,3-Butadiene is the significant component among all of the hydrocarbonsproduced. Plausible decomposition pathways leading to the observed products were investigated by quantummechanical calculations using the B3LYP density functional theory for geometry optimization and QCISD(T)for energy evaluation. On the basis of the calculated results, favorable decomposition pathways were proposed.