Abstract
Intercalation mechanism of Li into cubic Co4N4has been investigated by the first-principles calculations. Lattice constants, ratio of volume expansion, and formation energies of Li[Formula: see text]Co4N4(x = 0, 1, 2, 3, 4) were calculated. Results indicate that Li prefers to fill the octahedral interstitial site [Formula: see text] rather than the tetrahedral interstitial site [Formula: see text]. With the increase in intercalation Li, the ratio of volume expansion increases from 8.29% (x = 1) to 31.58% (x = 4). Ternary phase Li4Co4N4has the most stability with the negative intercalation energy, and the corresponding theoretical specific capacity reaches 367 mA/g. Furthermore, the analysis of density of states, valence electron density distribution maps, and electron localization function (ELF) of Co4N4and Li4Co4N4indicates that Li intercalation enhances the electrical conductivity of Co4N4and weakens the bonding of Co and N. Finally, Li-ion migration dynamics in the Co4N4bulk were investigated with nudged elastic band (NEB) methods. Results show that the migration path of Li-ion is along [Formula: see text] with the energy barrier of 0.44 eV.
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