Reaction mechanism of coal spontaneous combustion producing methane
WANG Ji-ren
CHEN Qi-wen
DENG Cun-bao
DENG Han-zhong
WANG Xin-yang
Abstract：The gaseous product in the process of coal oxidized spontaneous combustion under different temperature was studied by the FTI spectroscope experiment.Using the DFT B3 LYP method,studied the reaction system of the coal and the oxygen having the spontaneous combustion reaction and producing methane under 6-311G base group,and carried on optimization of all stagnation points geometry configuration on reaction potential energy sur-face,with the frequency analysis method and the IRC method carried on confirmation to the transient formation.The calculation results indicate that when the temperature rises to about 120～170℃.methane is produced.the reaction of coal oxidized spontaneous combustion producing methane is that the oxygen molecule attacks the carbon atom in the middle of propyl on the benzene ring side chain,which causes the propyl to produce the acid group (-CH_2-COOH)and the methane.The reaction of producing CH_4 is a spontaneous reaction judging by the reac-tion activation energy.
Keywords：coal spontaneous combustionCH_4reaction mechanisminfrared spectrumDFT(density function-al theory)
Publication Date：2009-01-01
Online Publishing Date：2025-08-15(First online date of this platform, not the publication date of the document)
Pages：5( 1660-1664 )