A DFT study on the mechanical properties of Co9S8 during the lithiation/sodiation process.

Cobalt sulphides, including CoS, CoS2, Co3S4 and Co9S8, have been studied as potential anode materials for Li- and Na-ion batteries. However, the mechanical properties of the cobalt sulphides have not been intensively investigated. In this work, density functional theory (DFT) calculation was employed to study the mechanical properties of the cobalt sulphides mentioned above. Besides, the mechanical properties of final products of lithiation/sodiation of Co9S8 have been calculated, including the bulk modulus, shear modulus, Young’s modulus and Poisson’s ratio. This work provides an insight into understanding the electrochemical performance of Co9S8 material as anode material for Li- and Na-storage during the cycling process. [ABSTRACT FROM AUTHOR]