<trans-title>DFT Calculation of NO Adsorption on Cr Doped Graphene</trans-title>

Junlong HE; Erhong SONG; Lianjun WANG; Wan JIANG

doi:10.15541/jim20210078

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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Figures & Tables(6)

1. Optimized structure of Cr-doped graphene

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2. Atomic configuration of NO adsorption on graphene and Cr-doped graphene

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3. Adsorption energy of NO adsorbed on 3d transition metal doped graphene via N-end and O-end model, respectively

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4. Charge density difference of graphene and Cr-doped graphene before and after NO adsorption

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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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Table 1. Charge change (∆Q) of graphene and Cr doped graphene after NO adsorption
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Table 1. Charge change (∆Q) of graphene and Cr doped graphene after NO adsorption
System NO-O-end NO-N-end
Graphene -0.012 e -0.009 e
Cr doped graphene -0.119 e -0.143 e

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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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