Electronic Structures and Adsorption of Li-Doped Graphenes for CO

We research the adsorption geometries graphene （Li-GR） before and after CO and electronic structures of pristine graphene （p-GR） and Li-doped 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...

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Bibliographic Details
Published in:Chinese physics letters 2015-03, Vol.32 (3), p.101-104
Main Author: 刘晓娟 曹文强 黄子瀚 袁杰 房晓勇 曹茂盛
Format: Article
Language:English
Subjects:
Adsorption
Attraction
Charge density
CO吸附
Current carriers
Electron density
Electronic structure
Graphene
Mathematical analysis
二氧化碳传感器
吸附能
掺杂石墨
电子结构
第一原理
载流子密度
锂掺杂
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Summary:We research the adsorption geometries graphene （Li-GR） before and after CO and electronic structures of pristine graphene （p-GR） and Li-doped 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 0.13e, 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 adsorp- tion. An adsorption mechanism is also proposed. Our results provide a path to achieving CO sensors with high performance.
ISSN:0256-307X
1741-3540
DOI:10.1088/0256-307X/32/3/036802