First principle study of Na-doped LiCoO₂ cathode materials

This paper reports, for the first time, the \(DFT\) $\mathit{DFT}$ calculation performed on \(Na\) $\mathit{Na}$ -doped \(LiC{oO}_{2}\) $LiC{\mathit{oO}}_2$ material. The equilibrium voltage, specific capacity, energy density, and electrical and thermal conductivity have been investigated. The results of the calculation show that the compounds of \(N{a}_{x}L{i}_{1-x}Co{O}_{2} (x=0, 1/6, 1/3)\) $N{a}_{x}L{i}_{1-x}Co{O}_2(x=0,1/6,1/3)$ exhibit high equilibrium voltage \(4.34 V\) $4.34V$ , \(4.03 V\) $4.03V$ , and \(3.62 V\) $3.62V$ , respectively. The electrical and thermal conductivity decrease with increasing \(Na\) $\mathit{Na}$ concentration in the \(N{a}_{x}L{i}_{1-x}Co{O}_{2}\) $N{a}_{x}L{i}_{1-x}Co{O}_2$ structure.