▎ 摘　　要

The interaction of Li atoms with a graphene monoxide (GmO) monolayer in various LixCyOy structures is investigated to determine if a monolayer of GmO can bind Li atoms and to predict the maximum theoretical capacity of this potentially new anode material for Li-ion batteries. Density functional calculations show that Li atoms are adsorbed on the GmO monolayer by attaching to the oxygen atoms and that Li atoms tend to repel during lithiation. An isolated Li atom prefers adsorption at the hollow site of the carbon sublattice although the hollow site of the oxygen sublattice, which is close in energy, may be preferable for multilayer systems since it allows Li atoms to move closer to the monolayer; at higher Li concentrations, the Li2C6O6 configuration for monolayer GmO is energetically stable while an equivalent configuration for graphene (Li2C6) is not, and Li2C2O2 (with a theoretical capacity of 957 mAh/g) has a formation energy near zero. Analysis of the band structure and density of states shows that Li donates a large fraction of its valence electron to the GmO although there is also the formation of covalent Li-O bonds, thus facilitating the formation of Li+ ions when leaving the GmO monolayer. These characteristics are desirable for the battery anode material and suggest that GmO, especially in the multilayer form, is a promising candidate.