Co

Lithium-air batteries are one of the most promising energy storages, characterized by their high energy density and substantial specific capacity. However, their performance is affected by high charging over potential and poor cycling stability. The density functional theory (DFT) is employed to investigate Co3O4 as a catalyst for Li-air batteries in a quest to mitigate their limitations. The surface energies indicated that Co-terminated surface was the most stable with a surface energy of 0.120 eV/Å. The nanocluster favours to bridge across the cobalt A and B which gave the highest adsorption energy of Eads = -4.147 eV with the transfer charge of 0.027 e-.