Theory-guided experimental design in battery materials research

Alex Yong Sheng Eng, Chhail Bihari Soni, Yanwei Lum, Edwin Khoo, Zhenpeng Yao, S. K. Vineeth, Vipin Kumar, Jun Lu*, Christopher S. Johnson*, Christopher Wolverton*, Zhi Wei Seh*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

30 Scopus citations


A reliable energy storage ecosystem is imperative for a renewable energy future, and continued research is needed to develop promising rechargeable battery chemistries. To this end, better theoretical and experimental understanding of electrochemical mechanisms and structure-property relationships will allow us to accelerate the development of safer batteries with higher energy densities and longer lifetimes. This Review discusses the interplay between theory and experiment in battery materials research, enabling us to not only uncover hitherto unknown mechanisms but also rationally design more promising electrode and electrolyte materials. We examine specific case studies of theory-guided experimental design in lithium-ion, lithium-metal, sodium-metal, and all-solid-state batteries. We also offer insights into how this framework can be extended to multivalent batteries. To close the loop, we outline recent efforts in coupling machine learning with high-throughput computations and experiments. Last, recommendations for effective collaboration between theorists and experimentalists are provided.

Original languageEnglish (US)
Article numbereabm2422
JournalScience Advances
Issue number19
StatePublished - May 2022

ASJC Scopus subject areas

  • General


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