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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Veröffentlicht in:Chinese physics letters 2015-03, Vol.32 (3), p.101-104
1. Verfasser: 刘晓娟 曹文强 黄子瀚 袁杰 房晓勇 曹茂盛
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Sprache:eng
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Zusammenfassung: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