Theoretical study of a novel porous penta-TaB with two-dimensional furrow surface as an anode for lithium-ion batteries

The development of anode materials with superior performance is necessary and urgent to improve the performance of lithium-ion batteries. In this study, the electrochemical performance of the penta-TaB anode is evaluated using density functional theory, phonon dispersion calculations, and ab initio molecular dynamics simulations. The results show that the porous penta-TaB has a theoretical Li-ion capacity of 559 mA h g(-1) and a lower diffusion barrier of 0.09 eV for Li-ions on the two-dimensional furrow surface of penta-TaB. Meanwhile, penta-TaB exhibits high conductivity, low open-circuit voltage and good cycling stability throughout the lithiation process. All these results indicate that penta-TaB can be used as a promising anode material for lithium-ion batteries.