Inhibition mechanism of glutathione on the active structure in coal

GAO Fei; JIA Zhe; CHANG Jiangnan; LIU Jing; ZHANG Xun

doi:10.13247/j.cnki.jcumt.20240503

Abstract：The antioxidant glutathione(GSH)has obvious inhibitory effect on the process of coal oxidation spontaneous combustion.To clarify the difference in the inhibitory effect of GSH on active structures in coal,the active structure model compounds were prepared in this paper.The inhibitory effect of GSH on the oxidation of each active group was investigated by temperature-programmed experiment and X-ray photoelectron spectroscopy.The interaction and reactivity between GSH and active structure were analyzed by quantum chemical method.The results show that the initial gas production temperatures of different model compounds are different,the initial gas production temperature of each model compound increases to varying degrees after adding GSH.The CO content is basically lower than that of the untreated sam-ples in the whole process.During oxidation,the variation of high valence oxygen-containing functional groups in model compounds treated with GSH are lower than those before treat-ment,indicating that GSH can effectively inhibit the oxidation process of these active struc-tures.This is consistent with the decrease of indicator gas release in macroscopic experiments.The reaction sites in each model compound are concentrated near the methylene,hydroxyl,carboxyl,methoxy and sulfhydryl groups.The active site of GSH is concentrated near the S-H bond.During the reaction,except that the interaction between GSH and thiophene al-ways maintains Van der Waals' force,the interaction between GSH and other model com-pounds can be converted from Van der Waals' force to covalent bond and spontaneous exother-mic reaction occurred,indicating that GSH reacted with key active structures in coal to inhibit the process of coal spontaneous combustion.Comparing the reactivity of GSH with various ac-tive structures,the inhibiting effect of GSH on hydrocarbon functional groups and thiol sulfur-containing structures is significantly better than that of oxygen-containing functional groups and aromatic functional groups.