Adsorption of Methane on Pristine and Al-Doped Graphene: A Comparative Study via First-Principles Calculation


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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.



Advanced Materials Research (Volumes 602-604)

Edited by:

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

Online since:

December 2012





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