ArticleChemistry of materials : a publication of the American Chemical Society2025
Toward High-Voltage Cathodes for Zinc-Ion Batteries: Discovery Pipeline and Material Design Rules.
Article in Chemistry of materials : a publication of the American Chemical Society, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
Efficient energy storage systems are crucial to address the intermittency of renewable energy sources. As multivalent batteries, Zn-ion batteries (ZIBs), while inherently low voltage, offer a promising low-cost alternative to Li-ion batteries due to the viable use of zinc as the anode. However, to maximize the potential impact of ZIBs, rechargeable cathodes with improved Zn diffusion are needed. To better understand the chemical and structural factors influencing Zn-ion mobility within battery electrode materials, we employ a high-throughput computational screening approach to systematically evaluate candidate intercalation hosts for ZIB cathodes, expanding the chemical search space on empty intercalation hosts that do not contain Zn. We leverage a high-throughput screening funnel to identify promising cathodes in ZIBs, integrating screening criteria with density functional theory (DFT)-based calculations of Zn
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