Gas adsorption on graphene doped with B, N, Al, and S: A theoretical study

被引：622

作者：

Dai, Jiayu ^{[1
]}

Yuan, Jianmin ^{[1
]}

Giannozzi, Paolo ^{[2
,3
]}

机构：

[1] Natl Univ Def Technol, Dept Phys, Changsha 410073, Hunan, Peoples R China

[2] Univ Udine, Dept Phys, I-33100 Udine, Italy

[3] CNR, INFM, Democritos Natl Simulat Ctr, I-34014 Trieste, Italy

来源：

APPLIED PHYSICS LETTERS | 2009年 / 95卷 / 23期

基金：

中国国家自然科学基金;

关键词：

WALLED CARBON NANOTUBES; SENSORS;

D O I：

10.1063/1.3272008

中图分类号：

O59 [应用物理学];

学科分类号：

摘要：

The adsorption of several common gas molecules over boron-, nitrogen-, aluminum-, and sulfur-doped graphene was theoretically studied using density-functional theory. B- and N-doped graphene retain a planar form, while Al and S atoms protrude out of the graphene layer. We find that only NO and NO(2) bind to B-doped graphene, while only NO(2) binds to S-doped graphene. Al-doped graphene is much more reactive and binds many more gases, including O(2). We suggest that B- and S-doped graphene could be a good sensor for polluting gases such as NO and NO(2). (C) 2009 American Institute of Physics. [doi: 10.1063/1.3272008]

引用

页数：3

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