Theoretical investigation of the methane cracking reaction pathways on Ni (1Â 1Â 1) surface

- Reaction networks in methane cracking were investigated using DFT calculations.
- Bimolecular reactions provide alternate kinetic favorable routes for methane cracking.
- CH4 directly reacting with CH specie should be added in methane cracking mechanism.
- The study explains the absence of gas phase C2 hydrocarbon in methane cracking.