Journal of Inorganic Materials, Volume. 36, Issue 10, 1047(2021)

DFT Calculation of NO Adsorption on Cr Doped Graphene

Junlong HE1... Erhong SONG2,*, Lianjun WANG1,* and Wan JIANG1 |Show fewer author(s)
Author Affiliations
  • 11. College of Materials Science and Engineering, Donghua University, Shanghai 201620, China
  • 22. State Key Laboratory of High Performance Ceramics and Superfine Microstructure, Shanghai Institute of Ceramics, Chinese Academy of Sciences, Shanghai 200050, China
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    Graphene has recently become one of the best candidates for ultrasensitive gas detector, due to its huge specific surface area and good conductivity of heat and electricity. In this study, a density functional theory (DFT) calculation is proposed to explore NO adsorption on graphene and Cr doped graphene. Compared with electronic structures of the two systems, it is found that the Cr substitution significantly enhances the adsorption behavior of NO molecules (adsorption energy being increased to -1.58 eV), while more electrons transfer from the substrate to the adsorbate (0.143 e). Therefore, this Cr doped graphene is expected to be an excellent candidate for sensing NO gas.

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    Junlong HE, Erhong SONG, Lianjun WANG, Wan JIANG. DFT Calculation of NO Adsorption on Cr Doped Graphene[J]. Journal of Inorganic Materials, 2021, 36(10): 1047

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    Paper Information

    Category: RESEARCH ARTICLE

    Received: Feb. 5, 2021

    Accepted: --

    Published Online: Nov. 26, 2021

    The Author Email: SONG Erhong (ehsong@mail.sic.ac.cn), WANG Lianjun (wanglj@dhu.edu.cn)

    DOI:10.15541/jim20210078

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