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The spontaneous combustion of coal caused by oxidation often leads to catastrophic fires. However, the understanding of oxidized carbon gas as a predictor of coal’s spontaneous combustion is still in its infancy. To better study the characteristics of CO₂ and CO generation during low-temperature coal oxidation, the chemical reactions and activation energies during the formation of oxidized carbon gases within coal molecules were investigated using the molecular simulation method, and the reaction characteristics at different temperatures were determined. In addition, TG was used to experimentally analyze the variations in coal weight, exothermic conditions, and gas generation patterns. The results show that the low-temperature oxidation process consists of four different phases, each of which is characterized by unique CO and CO₂ generation. The results of this study are important for the prevention and prediction of the spontaneous combustion of coal.