Abstract：In order to improve the efficiency of coal-mine gas degradation with Fenton reagent,the geometries and reaction energy plane of reactants,intermediates,and products in the oxidation degradation of a gas system with Fenton reagent were calculated by using quantum chemical theory,and the effects of doping ions on the stability of Fenton reagent were predicted.Predicted results are validated by using a visible spectrophotometer and the experimental system of methane degradation via Fenton reagent.The experimental results demonstrate that when the doped Mg2 +with an initial concentration of 0.5 mmol/L,the degradation percentage of gas was up to 40%.These discussion and results show that the enhanced effect of Fenton reagent stability and degradation of coal-mine gas via Fenton reagent were proved by adding the asmentioned ions.Quantum chemistry theory can guide the modification of Fenton reagent,which will provide theoretical support for the study of efficient degradation of organic pollutants by Fenton reagent.

Keyword：quantum chemistry;Fenton reagent;hydroxyl radical;doping ions;