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

被引：27
|
作者：
Zhao, Wei [1 ]
Meng, Qingyuan [1 ]
机构：
[1] Harbin Inst Technol, Dept Astronaut Sci & Mech, Harbin, Peoples R China
来源：
PROGRESS IN MATERIALS AND PROCESSES, PTS 1-3 | 2013年 / 602-604卷
关键词：
methane; DFT; graphene; adsorption; HYDROGEN; DECOMPOSITION; CARBON;
D O I：
10.4028/www.scientific.net/AMR.602-604.870
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
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.
引用
收藏
页码：870 / 873
页数：4
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