DFT Calculation of NO Adsorption on Cr Doped Graphene

doi:10.15541/jim20210078

Abstract

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.

Key words: density functional theory, graphene gas sensor, NO adsorption, transition metal, Cr doped graphene

CLC Number:

TQ174

HE Junlong, SONG Erhong, WANG Lianjun, JIANG Wan. DFT Calculation of NO Adsorption on Cr Doped Graphene[J]. Journal of Inorganic Materials, 2021, 36(10): 1047-1052.

Figures/Tables 6

Fig. 1 Optimized structure of Cr-doped graphene (a) Initial state (IS); (b) Relaxed configuration of final state (FS); (c) Diffusion period of Cr atom on graphene; Gray and cyan spheres denote C and Cr atoms, respectively

Fig. 2 Atomic configuration of NO adsorption on graphene and Cr-doped graphene Graphene with N-end model (a) and O-end model (b), and Cr-doped graphene with N-end (c) and O-end model (d); Gray, cyan, blue, and red spheres denote C, Cr, N, and O atoms, respectively

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

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

Fig. 4 Charge density difference of graphene and Cr-doped graphene before and after NO adsorption (a) Graphene; NO adsorption on graphene via (b) N-end and (c) O-end model; (d) Cr-doped graphene; NO adsorption on Cr doped graphene via (e) N-end and (f) O-end model; Red and blue regions represent accumulation and loss of electrons, respectively

Fig. 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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