First-principles investigation on the crystal, electronic structures and diffusion barriers of F-doped NaMO2 (M=V, Cr, Co and Ni) for rechargeable Na-ion batteries
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DOI: 10.1016/j.jssc.2021.122440
Abstract: 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).… read more here.
Keywords: electronic structures; first principles; diffusion; structures diffusion ... See more keywords