DFT research of methane preliminary dissociation on aluminum catalyst

- The preliminary dissociation of methane is carried out via physisorption step.
- The preferred adsorption site of species is edge sites of Ni4 cluster.
- The adsorption priority sequence was H > O2 > CH3 ≫ CH4 > H2.
- The activation of O2 and desorption of H2 is promoted by Ni4 supporting on support.