Adsorption of formaldehyde molecule on the intrinsic and Al-doped graphene: A first principle study
Adsorption of formaldehyde molecule on the intrinsic and Al-doped graphene: A first principle study
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DOI：
10.1016/j.commatsci.2009.05.017
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发表时间：
2009-10-01
影响因子：
3.3
通讯作者：
Zhao, Ya-Pu
中科院分区：
文献类型：
--
作者：
Chi, Mei;Zhao, Ya-Pu
为了寻找高灵敏度的甲醛（H2CO）传感器，采用密度泛函理论（DFT）方法研究了H2CO在本征石墨烯和Al掺杂石墨烯上的吸附行为.与本征石墨烯相比，Al掺杂石墨烯体系具有较高的结合能和较短的连接距离，这是由于H2CO分子的化学吸附所致。此外，态密度（DOS）的结果表明，H2CO和Al掺杂的石墨烯片之间可以看到轨道杂化，而没有证据表明H2CO分子和本征石墨烯片之间的杂化。因此，Al掺杂石墨烯有望成为一种新型的H2CO气体化学传感器。我们希望我们的计算能对石墨烯在化学传感器中的应用有所帮助。(C)2009爱思唯尔有限公司版权所有。
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. (C) 2009 Elsevier B.V. All rights reserved.