• 文献标题:   Adsorption of formaldehyde molecule on the intrinsic and Al-doped graphene: A first principle study
  • 文献类型:   Article
  • 作  者:   CHI M, ZHAO YP
  • 作者关键词:   first principle study, aldoped graphene, chemical sensor, h2co
  • 出版物名称:   COMPUTATIONAL MATERIALS SCIENCE
  • ISSN:   0927-0256 EI 1879-0801
  • 通讯作者地址:   Chinese Acad Sci
  • 被引频次:   168
  • DOI:   10.1016/j.commatsci.2009.05.017
  • 出版年:   2009

▎ 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.