TY - JOUR
T1 - Theory-guided experimental design in battery materials research
AU - Eng, Alex Yong Sheng
AU - Soni, Chhail Bihari
AU - Lum, Yanwei
AU - Khoo, Edwin
AU - Yao, Zhenpeng
AU - Vineeth, S. K.
AU - Kumar, Vipin
AU - Lu, Jun
AU - Johnson, Christopher S.
AU - Wolverton, Christopher
AU - Seh, Zhi Wei
N1 - Funding Information:
We thank E. Lee and M. F. Ng for helpful discussions. This work was supported by the Singapore National Research Foundation (NRF-NRFF2017-04) and the U.S. Department of Energy (DOE), Office of Energy Efficiency and Renewable Energy, Vehicle Technologies Office. Argonne National Laboratory is operated for DOE Office of Science by UChicago Argonne, LLC, under contract number DE-AC02-06CH11357.
Publisher Copyright:
Copyright © 2022 The Authors,
PY - 2022/5
Y1 - 2022/5
N2 - 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.
AB - 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.
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U2 - 10.1126/sciadv.abm2422
DO - 10.1126/sciadv.abm2422
M3 - Article
C2 - 35544561
AN - SCOPUS:85129934310
SN - 2375-2548
VL - 8
JO - Science Advances
JF - Science Advances
IS - 19
M1 - eabm2422
ER -
