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Adsorption of formaldehyde molecule on the intrinsic and Al-doped graphene: a first principle study
文献类型：期刊论文
| 作者 | Chi M(迟美) ; Zhao YP(赵亚溥)
|
| 刊名 | Computational Materials Science
 |
| 出版日期 | 2009 |
| 卷号 | 46期号:4页码:1085-1090 |
| 通讯作者邮箱 | yzhao@imech.ac.cn |
| ISSN号 | 0927-0256 |
| 通讯作者 | 赵亚溥 |
| 合作状况 | 其它 |
| 中文摘要 | To search for a high sensitivity sensor for formaldehyde (H2CO), We investigated the adsorption of H2CO on the intrinsic and Al-doped graphene sheets using density functional theory (DFT) calculations. Compared with the intrinsic graphene, the Al-doped graphene system has high binding energy value and short connecting distance, which are caused by the chemisorption of H2CO molecule. Furthermore, the density of states (DOS) results show that orbital hybridization could be seen between H2CO and Al-doped graphene sheet, while there is no evidence for hybridization between the H2CO molecule and the intrinsic graphene sheet. Therefore, Al-doped graphene is expected to be a novel chemical sensor for H2CO gas. We hope our calculations are useful for the application of graphene in chemical sensor. |
| 学科主题 | 交叉与边缘领域的力学 |
| 类目[WOS] | Materials Science, Multidisciplinary |
| 研究领域[WOS] | Materials Science |
| 关键词[WOS] | NANOTUBES |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000271024000040 |
| 公开日期 | 2009-12-28 |
| 源URL | [http://dspace.imech.ac.cn/handle/311007/28810]  |
| 专题 | 力学研究所_非线性力学国家重点实验室 |
| 推荐引用方式 GB/T 7714 | Chi M,Zhao YP. Adsorption of formaldehyde molecule on the intrinsic and Al-doped graphene: a first principle study[J]. Computational Materials Science,2009,46(4):1085-1090. |
| APA | 迟美,&赵亚溥.(2009).Adsorption of formaldehyde molecule on the intrinsic and Al-doped graphene: a first principle study.Computational Materials Science,46(4),1085-1090. |
| MLA | 迟美,et al."Adsorption of formaldehyde molecule on the intrinsic and Al-doped graphene: a first principle study".Computational Materials Science 46.4(2009):1085-1090. |
入库方式： OAI收割
来源：力学研究所
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