Pascazio Roberta, Chen Qian, Li Haoming Howard, Kaplan Aaron D, Persson Kristin A
Department of Material Science and Engineering, University of California, Berkeley, California 94720, United States.
Materials Science Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, United States.
Chem Mater. 2025 Aug 13;37(16):6213-6226. doi: 10.1021/acs.chemmater.5c00916. eCollection 2025 Aug 26.
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 intercalation and diffusion inside the host materials. Using these data, we identify the design principles that favor Zn-ion mobility in candidate cathode materials. Building on previous work on divalent-ion cathodes, this study broadens the chemical space for next-generation multivalent energy storage systems.
高效储能系统对于解决可再生能源的间歇性问题至关重要。作为多价电池，锌离子电池（ZIBs）虽然固有电压较低，但由于可将锌用作阳极，因此为锂离子电池提供了一种有前景的低成本替代方案。然而，为了使ZIBs的潜在影响最大化，需要具有改善的锌扩散性能的可充电阴极。为了更好地理解影响电池电极材料中锌离子迁移率的化学和结构因素，我们采用高通量计算筛选方法，系统地评估ZIB阴极的候选嵌入主体，扩大了对不含锌的空嵌入主体的化学搜索空间。我们利用高通量筛选漏斗来识别ZIBs中有前景的阴极，将筛选标准与基于密度泛函理论（DFT）的主体材料内部锌嵌入和扩散计算相结合。利用这些数据，我们确定了有利于候选阴极材料中锌离子迁移的设计原则。基于先前关于二价离子阴极的工作，本研究拓宽了下一代多价储能系统的化学空间。
