Study of Oxidation Reaction Mechanism of Coal Reactive Functional Groups Based on Model Compounds

This study investigates the oxidation mechanism of individual reactive functional groups in coal to better understand and prevent spontaneous combustion. Using NMR and FTIR spectroscopy, coal microstructure was analyzed, and model compounds with single active groups (e.g. -OH, -O-CH2-, -CH2-) were constructed, thermal behavior was examined via thermal analysis, while quantum chemical calculations identified reactive sites, enthalpy changes, and energy barriers. Results show aromatic groups primarily consist of naphthalene, benzene, and anthracene/phenanthrene, the active sites for -O-CH2- and -CH2- are H13 and (H13, H14), respectively. during oxidation, C-H bonds in -O-CH2- and -CH2- are sequentially converted to C-OOH and C-O bonds, followed by -OH and C-O bond cleavage, releasing H2O, CO, and CO2. These reactions significantly influence indicator gas release, providing a theoretical basis for identifying spontaneous combustion stages and developing targeted inhibitors.