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• W4200320293 startingPage "108" @default.
• W4200320293 abstract "First-generation cathodes for commercial lithium-ion batteries are based on layered transition-metal oxides. Research on ternary compounds, such as LiCoO2, evolved into mixed-metal systems, notably Li(Ni,Mn,Co)O2 (NMCs), which allows significant tuning of the physical properties. Despite their widespread application in commercial devices, the fundamental understanding of NMCs is incomplete. Here, we review the latest insights from multiscale modeling, bridging between the redox phenomena that occur at an atomistic level to the transport of ions and electrons across an operating device. We discuss changes in the electronic and vibrational structures through the NMC compositional space and how these link to continuum models of electrochemical charge–discharge cycling. Finally, we outline the remaining challenges for predictive models of high-performance batteries, including capturing the relevant device bottlenecks and chemical degradation processes, such as oxygen evolution." @default.
• W4200320293 created "2021-12-31" @default.
• W4200320293 creator A5011321516 @default.
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• W4200320293 creator A5020031706 @default.
• W4200320293 creator A5021728686 @default.
• W4200320293 creator A5021790746 @default.
• W4200320293 creator A5034370685 @default.
• W4200320293 creator A5035797693 @default.
• W4200320293 creator A5053424857 @default.
• W4200320293 creator A5054600248 @default.
• W4200320293 creator A5060032100 @default.
• W4200320293 creator A5070797735 @default.
• W4200320293 creator A5076777312 @default.
• W4200320293 date "2021-12-03" @default.
• W4200320293 modified "2023-10-10" @default.
• W4200320293 title "From Atoms to Cells: Multiscale Modeling of LiNi_<i>x</i>Mn_<i>y</i>Co_<i>z</i>O₂ Cathodes for Li-Ion Batteries" @default.
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