Manipulating the d-band center of bimetallic molybdenum vanadate for high performance aqueous zinc-ion battery

Vanadium-based oxides have good application prospects in aqueous zinc ion batteries (AZIBs) due to their structures suitable for zinc ion extraction and intercalation. However, their poor conductivity limits their further development. The d-band center plays a key role in promoting adsorption of ions, which promotes the development of electrode materials. Here, a series of MoV2O8 compounds with oxygen defect (Od-MoV2O8) were synthesized by a simple hydrothermal process and a subsequent vacuum calcination process through strict control of the deoxidation time. Theoretical calculations reveal that the abundant oxygen vacancies in MoV2O8 effectively regulate the d-band center of the zinc ion adsorption site. This precise control of the d-band center enhances the zinc ion adsorption energy of MoV2O8, lowers the migration energy barrier for zinc ions, and ultimately significantly boosts zinc storage performance. The specific capacity is as high as 282.4 mAh/g after 100 cycles at 0.1 A/g, and it also shows excellent performance and outstanding cycle life. In addition, the maximum energy density of Od-MVO-0.5 (MoV2O8 sample deoxidized for 0.5 h) is 343.3 Wh kg- 1 . Importantly, the mechanism of Zn2+ storage in Od-MoV2O8 was revealed by the combination of in situ and ex situ characterization techniques.