Formation mechanism of methane during coal evolution:A density functional theory study
The formation mechanism of methane(CH4)during coal evolution has been investigated by density functional theory(DFT)of quantum chemistry.Thermogenic gas,which is generated during the thermal evolution of medium rank coal,is the main source of coalbed methane(CBM).Ethylbenzene(A)and 6,7-dimethyl-5,6,7,8-tetrahydro-1-hydroxynaphthalene(B)have been used as model compounds to study the pyrolysis mechanism of highly volatile bituminous coal(R),according to the similarity of bond orders and bond lengths.All possible paths are designed for each model.It can be concluded that the activation energies for H-assisted paths are lower than others in the process of methane formation; an H radical attacking on β-C to yield CH4 is the dominant path for the formation of CH4 from highly volatile bituminous coal.In addition,the calculated results also reveal that the positions on which H radical attacks and to which intramolecular H migrates have effects on methyl cleavage.
coalbed methane highly volatile bituminous coal formation mechanism density functional theory kinetics
Lina Zhang Lixia Ling Senpeng Zhao Riguang Zhang Baojun Wang
Key Laboratory of Coal Science and Technology(Taiyuan University of Technology),Ministry of Educatio Research Institute of Special Chemicals,Taiyuan University of Technology,Taiyuan 030024,Shanxi,China
国内会议
大连
英文
1007-1016
2016-09-24（万方平台首次上网日期，不代表论文的发表时间）