中文摘要：

为了提高Fenton试剂氧化降解瓦斯效应,运用量子化学理论计算Fenton试剂氧化降解瓦斯体系中反应物、反应中间体、产物的几何构型及反应势能面,预测了掺杂离子对Fenton试剂稳定性的影响;运用可见分光光度计和Fenton试剂氧化降解甲烷实验系统对预测结果进行实验验证。结果表明：掺杂c（Mg2＋）为0.5 mmol/L时,瓦斯降解率最高可达40%。分析表明,掺杂离子能增强Fenton试剂的稳定性,进而提高Fenton试剂氧化降解瓦斯效应,量子化学理论能指导Fenton试剂的改性研究,为Fenton试剂高效降解有机污染物的研究提供理论支持。

英文摘要：

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 sys- tem 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 spectrophotom- eter and the experimental system of methane degradation via Fenton reagent. The experimental results demon- strate that when the doped Mg^2＋ 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 chem- istry 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.