From Atoms to Cells: Multiscale Modeling of LiNixMnyCozO2Cathodes for Li-Ion Batteries

Lucy M. Morgan, Mazharul M. Islam, Hui Yang, Kieran O'Regan, Anisha N. Patel, Abir Ghosh, Emma Kendrick, Monica Marinescu, Gregory J. Offer, Benjamin J. Morgan, M. Saiful Islam, Jacqueline Edge*, Aron Walsh

*Corresponding author for this work

Research output: Contribution to journalReview articlepeer-review


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.

Original languageEnglish
Pages (from-to)108-122
Number of pages15
JournalACS Energy Letters
Publication statusAccepted/In press - 2020

Bibliographical note

Funding Information:
The authors thank the Faraday Institution ( ; EP/S003053/1), grant number FIRG003, for funding.

Publisher Copyright:
© 2021 American Chemical Society.

ASJC Scopus subject areas

  • Chemistry (miscellaneous)
  • Renewable Energy, Sustainability and the Environment
  • Fuel Technology
  • Energy Engineering and Power Technology
  • Materials Chemistry


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