DFT study on the sulfur migration during benzenethiol pyrolysis in coal
作者： Li-Xia Ling , Ri-Guang Zhang , Bao-Jun Wang , Ke-Chang Xie
DOI: 10.1016/J.THEOCHEM.2010.04.001
关键词: Pyrolysis 、 Kinetic energy 、 Thiophene 、 Coal 、 Photochemistry 、 Basis set 、 Beta scission 、 Density functional theory 、 Sulfur 、 Chemistry 、 Inorganic chemistry
摘要: Abstract The migration of sulfur resulting in the formation CS, H 2 S and thiophene during benzenethiol pyrolysis has been investigated using density functional theory method with PW91 DND basis set. lowest energy path is that thiol group transfers to ipso C radical eliminated by beta scission reaction, then combines formed coal eventually results S. via benzenthiol easier than comparing kinetic data.
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