Adsorption and dissociation of CH4 on graphene: A density functional theory study

To investigate the mechanism of the heterogenous reactions during the Chemical vapor infiltration (CVI) process of carbon/carbon composites, the dissociation of CH4 on graphene was calculated by density functional theory (DFT). Graphene was used as the adsorption surface in the course of the heterogenous reactions. Based on the energy analysis, the preferred adsorption sites of CHx(x = 0–4) and H on graphene were obtained. Then, the stable...