Dissociation of methane on the surface of charged defective carbon nanotubes

Based on the framework of density functional theory (CASTEP and DMOL3 codes), we simulate the dissociation of methane (CH4) molecule on the surface of charged defective carbon nanotubes (CNTs). The results display that a charged CNT with carbon (C) and molybdenum (Mo) dopants can effectively dissociate CH4 molecule, and the adsorption strength of H and CH3 can be controlled by the injected negative charges. Moreover, the barrier between the transition state (TS) and the reactant is 0.1014 eV, and a single imaginary frequency of −0.3 cm−1−0.3 cm−1 is found for the transition state structure.