First-Principles Studies on the Structural Stability of Spinel ZnCo2O4 as an Electrode Material for Lithium-ion Batteries

Systematic first principles calculations were performed for ZnCo 2 O 4 to clarify its structural and electronic properties, and particularly the structural stability as an electrode material for lithium-ion batteries. For samples with low Li concentration, e.g., Li n ZnCo 2 O 4 with n 1 and amorphous structures eventually prevail. The AIMD simulations for Li 9 ZnCo 2 O 4 suggest the formation of Li 2 O, Co 3 O 4 and LiZn local compounds or alloys. In particular, the formation of Zn-Co aggregations and the losing of ZnO pairs are identified as the possible reasons that are responsible to the Li capacity fading in ZnCo 2 O 4 anodes.