密度泛函方法研究甲烷与碳材料之间的相互作用

基于密度泛函方法，研究了甲烷在两种碳材料模型（Armchair 和Tip）表面的物理吸附和化学解离过程。物理吸附过程考察了甲烷在两种模型上7种活性位的吸附能与结构参数，结果表明，甲烷在碳材料表面倾向于吸附在具有苯环结构的碳原子顶位；化学解离过程考察了甲烷在两种构型的活性位上的化学解离过程，结果表明，甲烷C-H键在Tip模型上比在Armchair模型更容易解离，解离路径倾向于沿着T2-T6-T5路径。

A DFT study of the interaction of methane with carbonaceous materials

Based on the density functional theory(DFT) study，the physisorption and chemical dissociation of methane on the surface of carbonaceous materials(Armchair and Tip model) were investigated.The adsorption energy and structural parameters of methane on seven active sites of two carbonaceous materials were investigated.The results show that methane is infavor of physical adsorption on the top of carbon atom with the benzene ring structure.The processes of methane dissociated on the two carbonaceous materials were also investigated.The results show that the C—H bond is easier to be dissociated on the Tip model and the dissociation pathway following the T2—T6—T5 pathway.