Conversion of methane to benzene in CVI by density functional theory study

A density functional theory (DFT) study was employed to explore the mechanism of the conversion of methane to benzene in chemical vapor infiltration (CVI) based on the concluded reaction pathways from C 1 -species to C 6 -species. The geometry optimization and vibrational frequency analysis of all the chemical species and transition states (TS) were performed with B3LYP along with a basis set of 6–311 +G(d, p), and Gaussian 09 software was used...