Adsorption and deposition of Li₂O₂ on TiC{111} surface

A recent experimental study from Bruce's group demonstrated the feasibility of TiC as a cathode material for Li air battery. We investigate Li₂O₂ adsorption and deposition on TiC{111} surface by periodic density functional theory calculation. The results showed that, upon interaction with Ti-terminated TiC{111} surface, Li₂O₂ clusters reassembled into a saturated periodic two atomic layer coating in which each O atom was bonded to three Ti atoms to form a O layer equivalent to the layer formed by O₂ surface oxidation, and the Li atoms sat on the top. The atomic arrangement of O and Li layers is the same as that of O2Li1 layers normal to 〈0001〉 direction in Li₂O₂ crystal structure. Interface models constructed based on this lead showed that the growth of Li₂O₂ can be continued through a surface conduction mechanism to form Li₂O₂ coating with lattice parameters almost identical to those of the standard Li₂O₂ unit cell. The results support the experimental discovery from Bruce's group. (Figure Presented).