Theoretical calculation and experimental verification of Zn3V3O8 as an insertion type anode for LIBs

The charge/discharge mechanism and electrochemical performance of Zn3V3O8 as anode for Li-ion batteries are systematically studied. Theoretical calculation predicts that Zn3V3O8 can act as a host for Li storage, and a possible diffusion way of Li-ions within the crystal structure is calculated via first principle methods. Experimentally, Zn3V3O8 nanosheets with porous architecture are fabricated via a facile hydrothermal pretreatment and subsequent sintering. The Zn3V3O8 shows superior electrochemical performance with graphite electric additive, exhibiting discharge/charge capacity of 541/537 mAh g(-1) after 200 cycles at a specific current of 120 mA g(-1). The Li-storage mechanism is also studied via ex-situ XRD, and the maintenance of main diffraction peaks during lithiation/delithiation process suggests a possible intercalation/extraction mechanism of the Zn3V3O8. (C) 2017 Published by Elsevier B.V.