Methane pyrolysis in preparation of pyrolytic carbon: Thermodynamic and kinetic analysis by density functional theory

The density functional theory has been successfully applied in analyzing pyrolytic carbon deposition by methane pyrolysis from the view of thermodynamics and kinetics based on a total number of 39 elementary reactions. M06-2X/def2-TZVP level was employed to optimize species structures and locate the transition states. The enthalpy changes and Gibbs free energy changes of all the reactions in the temperature range of 298.15–1800 K were derived...