Adsorption of formaldehyde molecule on the intrinsic and Al-doped graphene: A first principle study

被引：247

作者：

Chi, Mei ^{[1
]}

Zhao, Ya-Pu ^{[1
]}

机构：

[1] Chinese Acad Sci, State Key Lab Nonlinear Mech, Inst Mech, Beijing 100190, Peoples R China

来源：

COMPUTATIONAL MATERIALS SCIENCE | 2009年 / 46卷 / 04期

基金：

中国国家自然科学基金;

关键词：

First principle study; Al-doped graphene; Chemical sensor; H2CO; NANOTUBES;

D O I：

10.1016/j.commatsci.2009.05.017

中图分类号：

T [工业技术];

学科分类号：

08 ;

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. (C) 2009 Elsevier B.V. All rights reserved.

引用

页码：1085 / 1090

页数：6

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