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.
Zhiming Shi, Junhui Dong and Wen Ma
W. Zhao and Q. Y. Meng, "Adsorption of Methane on Pristine and Al-Doped Graphene: A Comparative Study via First-Principles Calculation", Advanced Materials Research, Vols. 602-604, pp. 870-873, 2013