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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 E_(ad) of CO on p-GR and Li-GR are calculated.The results demonstrate that E_(ad) of CO on Li-GR is from 3.3eV to-3.5eV,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.
We research the adsorption geometries and electronic structures of pristine graphene (p-GR) and Li-doped graphene (Li-GR) before and after adsorption of carbon by first-principles. The energies of E_ (ad) of CO on p-GR and Li-GR are calculated. Results demonstrate that E_ (ad) of CO on Li-GR is from 3.3 eV to-3.5 eV and meanwhile Q is up to 0.13 e, which indicates that strong electrostatic occurrence occurs 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 achieve CO sensors with high performance.