Abstract
Aqueous zinc-ion batteries (ZIBs) are a promising technique for large-scale energy storage, however, the large ionic potential of Zn2+ ions leads to slow diffusion kinetics of Zn2+ ions in cathode hosts. To address this issue, we predicted two vanadium-based compounds for potential applications as cathode materials for ZIBs through the evolutionary algorithm. The dynamic, mechanical, and thermodynamic stabilities of the newly discovered ZnVO3 polymorphs were confirmed by ab initio calculations. CI-NEB results show impressively low Zn2+-ion migration barriers of 0.44 and 0.40 eV for the predicted P2/c and P21/c polymorphs, respectively. Furthermore, the P21/c-structured ZnVO3 exhibits a small band gap of 1.62 eV, a high voltage plateau of 1.16 V, and a trivial volume change upon charging, which may suggest excellent rate performance and a long cycle life when functioning as a cathode material for ZIBs. The work may provide fundamental guidance for the design and development of electrode materials featuring intrinsic fast Zn2+ ion transportation.
Sign-in/Register to access full text options 
Free) 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a call
