Addressing voltage decay in Li-rich cathodes by broadening the gap between metallic and anionic bands

Jicheng Zhang, Qinghua Zhang, Deniz Wong, Nian Zhang, Guoxi Ren, Lin Gu, Christian Schulz, Lunhua He, Yang Yu and Xiangfeng Liu ()
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Jicheng Zhang: Center of Materials Science and Optoelectronics Engineering, College of Materials Science and Optoelectronic Technology, University of Chinese Academy of Sciences
Qinghua Zhang: Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Science
Deniz Wong: Department of Dynamics and Transport in Quantum Materials, Helmholtz-Center Berlin for Materials and Energy, Hahn-Meitner-Platz 1
Nian Zhang: Shanghai Institute of Microsystem and Information Technology, Chinese Academy of Sciences
Guoxi Ren: Shanghai Institute of Microsystem and Information Technology, Chinese Academy of Sciences
Lin Gu: Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Science
Christian Schulz: Department of Dynamics and Transport in Quantum Materials, Helmholtz-Center Berlin for Materials and Energy, Hahn-Meitner-Platz 1
Lunhua He: Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Science
Yang Yu: Center of Materials Science and Optoelectronics Engineering, College of Materials Science and Optoelectronic Technology, University of Chinese Academy of Sciences
Xiangfeng Liu: Center of Materials Science and Optoelectronics Engineering, College of Materials Science and Optoelectronic Technology, University of Chinese Academy of Sciences

Nature Communications, 2021, vol. 12, issue 1, 1-10

Abstract: Abstract Oxygen release and irreversible cation migration are the main causes of voltage fade in Li-rich transition metal oxide cathode. But their correlation is not very clear and voltage decay is still a bottleneck. Herein, we modulate the oxygen anionic redox chemistry by constructing Li2ZrO3 slabs into Li2MnO3 domain in Li1.21Ni0.28Mn0.51O2, which induces the lattice strain, tunes the chemical environment for redox-active oxygen and enlarges the gap between metallic and anionic bands. This modulation expands the region in which lattice oxygen contributes capacity by oxidation to oxygen holes and relieves the charge transfer from anionic band to antibonding metal–oxygen band under a deep delithiation. This restrains cation reduction, metal–oxygen bond fracture, and the formation of localized O2 molecule, which fundamentally inhibits lattice oxygen escape and cation migration. The modulated cathode demonstrates a low voltage decay rate (0.45 millivolt per cycle) and a long cyclic stability.

Date: 2021
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DOI: 10.1038/s41467-021-23365-9

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