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    Journals >Journal of Inorganic Materials >Volume 36 >Issue 10 >Page 1047 > Article
    • Journal of Inorganic Materials
    • Vol. 36, Issue 10, 1047 (2021)
    DFT Calculation of NO Adsorption on Cr Doped Graphene
    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
    • show less
    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
    Optimized structure of Cr-doped graphene
    1. Optimized structure of Cr-doped graphene
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    Atomic configuration of NO adsorption on graphene and Cr-doped graphene
    2. Atomic configuration of NO adsorption on graphene and Cr-doped graphene
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    Adsorption energy of NO adsorbed on 3d transition metal doped graphene via N-end and O-end model, respectively
    3. Adsorption energy of NO adsorbed on 3d transition metal doped graphene via N-end and O-end model, respectively
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    Charge density difference of graphene and Cr-doped graphene before and after NO adsorption
    4. Charge density difference of graphene and Cr-doped graphene before and after NO adsorption
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    Density of states (DOS) of intrinsic graphene (a, b) and Cr-doped graphene (c, d) before (a, c) and after (b, d) NO adsorption
    5. Density of states (DOS) of intrinsic graphene (a, b) and Cr-doped graphene (c, d) before (a, c) and after (b, d) NO adsorption
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    SystemNO-O-endNO-N-end
    Graphene-0.012 e-0.009 e
    Cr doped graphene-0.119 e-0.143 e
    Table 1. Charge change (∆Q) of graphene and Cr doped graphene after NO adsorption
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    Abstract
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    Figures&Tables (6)
    Equations (1)
    References (56)
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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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