The oxidative coupling of methane using the MnNaW/SiO₂ catalyst was considered for the W-Mn two-metal-site model on the (111) surface of α-cristobalite by DFT means in the cluster approximation. The crucial step of this process, namely, the hydrogen abstraction from methane is assumed to proceed on whether the terminal WO or the MnO group. The energy barrier for the methane dissociation on the tungsten species was predicted to be much higher than that for manganese. This allows one to suggest that the Mn species are responsible for hydrogen abstraction from methane. The W species are suggested to play a role in the ethane formation on the surface from tungsten bound methoxy group and govern selective oxidative dehydrogenation of ethane.

对于α-方英石（111）表面W-Mn两金属位模型，采用DFT方法以簇近似法考虑了使用MnNaW / SiO ₂催化剂对甲烷的氧化偶联作用。假定该过程的关键步骤，即从甲烷中提取氢，取决于末端W O还是Mn O基团。据预测，钨在甲烷上的离解能垒比锰要高得多。这使人们认为锰物种是甲烷从甲烷中提取氢的原因。建议使用W物种在钨结合的甲氧基在乙烷表面形成乙烷的过程中起作用，并控制乙烷的选择性氧化脱氢。