Zn substitution NiFe2O4 nanoparticles with enhanced conductivity as high-performances electrodes for lithium ion batteries

• Ni1−xZnxFe2O4 anodes have been synthesized by hydrothermal method.
• First principles calculation was used to investigate the conduction performance.
• Electrochemical performance was enhanced with Zn substitution.

Zn2+ ion substituted nickel ferrite nanomaterials with the chemical formula Ni1−xZnxFe2O4 for x = 0, 0.3, 0.5, 0.7 and 1 have been synthesized by a facile green-chemical hydrothermal method as anode materials in lithium ion battery. The morphology and structure of the samples were characterized by X-ray diffraction (XRD), scanning electron microscopy (SEM) and transmission electron microscopy (TEM). The physical and electrochemical properties were tested by electrochemical system. Furthermore, the energetic and electronic properties of the samples were investigated by density functional calculations. The results suggest that Zn substitution can affect the conduction performance of the zinc - nickel ferrite. Meanwhile, electrochemical results show that an enhancement in the capacity with increasing Zn concentration is observed especially for x = 0.3 which exhibit high discharge capacity of 1416 mAh g−1at the end of 100th cycle. Moreover, the theoretical research method with high yield synthesis strategy described in the present work holds promise for the general fabrication of other metallic elements substitution in complex transition metal oxides for high power LIBs.