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Accelerating Cathode Design for Zinc-Ion Batteries Using Data-Driven Screening and Ab Initio Calculations
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DOI：10.1039/D5TA02667A.png)
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Abstract
En 中文
The increasing demand for sustainable energy storage has driven significant interest in zinc-ion batteries (ZIBs) as a cost-effective and environmentally friendly alternative to lithium-ion batteries (LIBs). In this study; we presenta computationally driven approach to accelerate the discovery and design of cathode materials for rechargeable ZIBs; combining data filtering techniques with ab initio simulations. By screening 153; 902 inorganic compounds from the Materials Project database; we identify eight promising candidates to cathode materials; among which ZnCrO4; ZnMnO3; and ZnMoO4 exhibit the most favorable electrochemical properties for large-scale applications; and where ZnCrO4 has not been discussed before; neither theoretically nor experimentally. These materials demonstrate minimal volumetric changes (less than 6%) during charge-discharge cycles; high theoretical specific capacities; elevated energy densities; high voltages; and reduced ionic diffusion barriers; all of which are critical for optimizing ZIB performance. Our findings highlight the potential of high-throughput computational screening to accelerate the development of next-generation energy storage materials; providing valuable insights for future experimental validation.
Keywords:
zinc-ion batteries
cathode materials
computational screening
ab initio simulations
sustainable energy storage
Journal
IF:
9.5
Papers:
3.3W
Citations:
21.7W
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