Electronic structures and adsorption of Li-doped graphenes for CO

Xiao Juan Liu; Wen Qiang Cao; Zi Han Huang; Jie Yuan; Xiao Yong Fang; Mao Sheng Cao

doi:10.1088/0256-307X/32/3/036802

Electronic structures and adsorption of Li-doped graphenes for CO

Xiao Juan Liu, Wen Qiang Cao, Zi Han Huang, Jie Yuan, Xiao Yong Fang, Mao Sheng Cao^*

^*Corresponding author for this work

School of Material Science and Engineering

Research output: Contribution to journal › Article › peer-review

6 Citations (Scopus)

Abstract

We research the adsorption geometries and electronic structures of pristine graphene (p-GR) and Li-doped graphene (Li-GR) before and after CO adsorption by first-principles. The adsorption energies Ead of CO on p-GR and Li-GR are calculated. The results demonstrate that Ead of CO on Li-GR is from ?3.3 eV to ?3.5 eV, meanwhile Q is up to 0.13 e, which indicate that strong electrostatic attractions occur between CO and Li-GR, while CO is physically adsorbed on p-GR. The obvious accumulated charge in electron density difference and increasing carrier density suggest that the conductivity of Li-GR is improved considerably after CO adsorption. An adsorption mechanism is also proposed. Our results provide a path to achieving CO sensors with high performance.

Original language	English
Article number	036802
Journal	Chinese Physics Letters
Volume	32
Issue number	3
DOIs	https://doi.org/10.1088/0256-307X/32/3/036802
Publication status	Published - 1 Mar 2015

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title = "Electronic structures and adsorption of Li-doped graphenes for CO",

abstract = "We research the adsorption geometries and electronic structures of pristine graphene (p-GR) and Li-doped graphene (Li-GR) before and after CO adsorption by first-principles. The adsorption energies Ead of CO on p-GR and Li-GR are calculated. The results demonstrate that Ead of CO on Li-GR is from ?3.3 eV to ?3.5 eV, meanwhile Q is up to 0.13 e, which indicate that strong electrostatic attractions occur between CO and Li-GR, while CO is physically adsorbed on p-GR. The obvious accumulated charge in electron density difference and increasing carrier density suggest that the conductivity of Li-GR is improved considerably after CO adsorption. An adsorption mechanism is also proposed. Our results provide a path to achieving CO sensors with high performance.",

author = "Liu, {Xiao Juan} and Cao, {Wen Qiang} and Huang, {Zi Han} and Jie Yuan and Fang, {Xiao Yong} and Cao, {Mao Sheng}",

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T1 - Electronic structures and adsorption of Li-doped graphenes for CO

AU - Liu, Xiao Juan

AU - Cao, Wen Qiang

AU - Huang, Zi Han

AU - Yuan, Jie

AU - Fang, Xiao Yong

AU - Cao, Mao Sheng

PY - 2015/3/1

Y1 - 2015/3/1

N2 - We research the adsorption geometries and electronic structures of pristine graphene (p-GR) and Li-doped graphene (Li-GR) before and after CO adsorption by first-principles. The adsorption energies Ead of CO on p-GR and Li-GR are calculated. The results demonstrate that Ead of CO on Li-GR is from ?3.3 eV to ?3.5 eV, meanwhile Q is up to 0.13 e, which indicate that strong electrostatic attractions occur between CO and Li-GR, while CO is physically adsorbed on p-GR. The obvious accumulated charge in electron density difference and increasing carrier density suggest that the conductivity of Li-GR is improved considerably after CO adsorption. An adsorption mechanism is also proposed. Our results provide a path to achieving CO sensors with high performance.

AB - We research the adsorption geometries and electronic structures of pristine graphene (p-GR) and Li-doped graphene (Li-GR) before and after CO adsorption by first-principles. The adsorption energies Ead of CO on p-GR and Li-GR are calculated. The results demonstrate that Ead of CO on Li-GR is from ?3.3 eV to ?3.5 eV, meanwhile Q is up to 0.13 e, which indicate that strong electrostatic attractions occur between CO and Li-GR, while CO is physically adsorbed on p-GR. The obvious accumulated charge in electron density difference and increasing carrier density suggest that the conductivity of Li-GR is improved considerably after CO adsorption. An adsorption mechanism is also proposed. Our results provide a path to achieving CO sensors with high performance.

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DO - 10.1088/0256-307X/32/3/036802

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SN - 0256-307X

VL - 32

JO - Chinese Physics Letters

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Electronic structures and adsorption of Li-doped graphenes for CO

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