Kavli Affiliate: Kristin A. Persson
| First 5 Authors: Roberta Pascazio, Qian Chen, Haoming Howard Li, Aaron D. Kaplan, Kristin A. Persson
| Summary:
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 viable use of zinc as the anode. However, to maximize the
potential impact of ZIBs, rechargable 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 DFT-based calculations of Zn$^{2+}$ intercalation and diffusion
inside the host materials. Using this 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.
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