Adsorption of methane on pristine and Al-doped graphene: a Comparative study via first-principles calculation

The adsorption of methane (CH4) molecule on the pristine and Al-doped (4, 8) graphene was investigated via the first-principles calculations. The results demonstrated that, in comparison to the adsorption of a CH4 molecule on the pristine graphene sheet, a relatively stronger adsorption was observed between the CH4 molecule and Al-doped graphene with a shorter adsorption distance, larger binding energy and more charge-transfer from the graphene surface to the CH4 molecule. Therefore, the Al-doped graphene can be expected to be a novel sensor for the detection of CH4 molecules in future applications.