DFT Calculation of NO Adsorption on Cr Doped Graphene

Junlong HE; Erhong SONG; Lianjun WANG; Wan JIANG

doi:10.15541/jim20210078

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 SONG^2、*, Lianjun WANG^1、*, 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

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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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System	NO-O-end	NO-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

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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