Density functional theory study on the pyrolysis mechanism of thiophene in coal

作者：Ling Li Xia; Zhang Ri Guang; Wang Bao Jun^*; Xie Ke Chang

来源：Journal of Molecular Structure (Theochem), 2009, 905(1-3): 8-12.

DOI：10.1016/j.theochem.2009.02.040

• Thiophene
• Coal
• Pyrolysis mechanism
• Density functional theory

The pyrolysis mechanism of thiophene in coal has been investigated with a density functional theory method. Three intramolecular hydrogen migration reaction paths leading to the formation of H(2)S were designed. It can be concluded that the favorable energy path by the kinetic analysis is that the alpha-H migrates to S firstly; then the beta-H migrates to the alpha-C followed by a concerted C-S bond cleavage resulting in the cyclic structure of thiophene turning into a chain structure; finally H(2)S and butadiyne are formed via H migrating twice. In the favorable energy path, the rate determining step is the alpha-H migration to S, and the activation energy is about 351.63 kJ mol(-1) at 298.15 K.

• 出版日期2009-7-15
• 单位太原理工大学