• Journal of Inorganic Materials
  • Vol. 36, Issue 10, 1047 (2021)
Junlong HE1, Erhong SONG2、*, Lianjun WANG1、*, and Wan JIANG1
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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    DOI: 10.15541/jim20210078 Cite this Article
    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 Copy Citation Text show less

    Abstract

    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.
    $E_{\text {ads }}=E_{\text {total }}-\left(E_{\text {TM-Graphene }}+E_{\text {absorbates }}\right)$

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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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