Electronic Structures and Adsorption of Li-Doped Graphenes for CO

【摘要】 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.更多还原

【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 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.更多还原