Abstract
Theoretical calculation reveals that non-equivalent cobalt doping of 1% (in atomic ratio, at.) could lower the energy gap of cubic-phase FeF3 from 4.27 eV to 0.27 eV, and fundamental change the charge density distribution around. Enlightened by these results, the electrochemical properties of iron fluoride cathode that limited by the intrinsic sluggish kinetics and poor electronic conductivity would be significantly improved by non-equivalent doping. Exemplified by porous FeF3 nanocages prepared by pyrolysis of fast crystallized (NH4)3FeF6 (3NH4F·FeF3) double salts, enhanced Li-storage capability and cyclability were demonstrated by non-equivalent cobalt doping due to defect-related modification of electron-/ion-conductivity and increase of active sites.
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