Tuning charge–discharge induced unit cell breathing in layer-structured cathode materials for lithium-ion batteries

Yong-Ning Zhou, Jun Ma, Enyuan Hu, Xiqian Yu, Lin Gu, Kyung-Wan Nam, Liquan Chen, Zhaoxiang Wang () and Xiao-Qing Yang ()
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Yong-Ning Zhou: Brookhaven National Laboratory
Jun Ma: Key Laboratory for Renewable Energy, Chinese Academy of Sciences, Beijing Key Laboratory for New Energy Materials and Devices, Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences
Enyuan Hu: Brookhaven National Laboratory
Xiqian Yu: Brookhaven National Laboratory
Lin Gu: Laboratory for Advanced Materials and Electron Microscopy, Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences
Kyung-Wan Nam: Dongguk University-Seoul
Liquan Chen: Key Laboratory for Renewable Energy, Chinese Academy of Sciences, Beijing Key Laboratory for New Energy Materials and Devices, Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences
Zhaoxiang Wang: Key Laboratory for Renewable Energy, Chinese Academy of Sciences, Beijing Key Laboratory for New Energy Materials and Devices, Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences
Xiao-Qing Yang: Brookhaven National Laboratory

Nature Communications, 2014, vol. 5, issue 1, 1-8

Abstract: Abstract For LiMO2 (M=Co, Ni, Mn) cathode materials, lattice parameters, a(b), contract during charge. Here we report such changes in opposite directions for lithium molybdenum trioxide (Li2MoO3). A ‘unit cell breathing’ mechanism is proposed based on crystal and electronic structural changes of transition metal oxides during charge-discharge. Metal–metal bonding is used to explain such ‘abnormal’ behaviour and a generalized hypothesis is developed. The expansion of the metal-metal bond becomes the controlling factor for a(b) evolution during charge, in contrast to the shrinking metal-oxygen bond as controlling factor in ‘normal’ materials. The cation mixing caused by migration of molybdenum ions at higher oxidation state provides the benefits of reducing the c expansion range in the early stage of charging and suppressing the structure collapse at high voltage charge. These results may open a new strategy for designing layered cathode materials for high energy density lithium-ion batteries.

Date: 2014
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DOI: 10.1038/ncomms6381

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