LAUSR

Abstract First-principles calculations based on density functional theory (DFT) has been carried out to predict the structural stability, electronic structures and diffusion barrier of F-doped NaMO2 with stoichiometry of NaMO1.92F0.08 (M ​= ​V, Cr, Co and Ni). Under this doping concentration, it is found that F doping increases the structural stability of NaVO2, NaCrO2 and NaCoO2 for desodiation. Also, F doping may significantly enhance electron conductivity of NaMO2 (M ​= ​V, Cr, Co and Ni). The nudged elastic band calculation results indicate that F-doping lowers the diffusion barriers of NaVO2 and NaNiO2, which is beneficial to Na diffusion. The results acquired are of benefit to promote the development of low-cost cathode materials with high performance for Na-ion batteries.