NDLI: Direct evidence for high Na+ mobility and high voltage structural processes in P2-Nax[LiyNizMn1−y−z]O2 (x, y, z≤ 1) cathodes from solid-state NMR and DFT calculations

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Journal of Materials Chemistry A Vol - 5 Issue - 7

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Direct evidence for high Na⁺ mobility and high voltage structural processes in P2-Na_x[Li_yNi_zMn_1−y−z]O₂ (x, y, z≤ 1) cathodes from solid-state NMR and DFT calculations

Content Provider	Royal Society of Chemistry (RSC)
Author	Grey, C. P. Ma, C. Clément, R. J. Xu, J. Middlemiss, D. S. Meng, Y. S. Alvarado, J.
Copyright Year	2017
Abstract	Structural processes occurring upon electrochemical cycling in P2-Nax[LiyNizMn1−y−z]O2 (x, y, z ≤ 1) cathode materials are investigated using 23Na and 7Li solid-state nuclear magnetic resonance (ssNMR). The interpretation of the complex paramagnetic NMR data obtained for various electrochemically-cycled NaxNi1/3Mn2/3O2 and NaxLi0.12Ni0.22Mn0.66O2 samples is assisted by state-of-the-art hybrid Hartree–Fock/density functional theory calculations. Two Na crystallographic environments are present in P2-Nax[LiyNizMn1−y−z]O2 compounds, yet a single 23Na NMR signal is observed with a shift in-between those computed for edge- and face-centered prismatic sites, indicating that Na-ion motion between sites in the P2 layers results in an average signal. This is the first time that experimental and theoretical evidence are provided for fast Na-ion motion (on the timescale of the NMR experiments) in the interlayer space in P2-type NaxTMO2 materials. A full assignment of the 7Li NMR data confirms that Li substitution delays the P2 to O2 phase transformation taking place in NaxNi1/3Mn2/3O2 over the range 1/3 ≥ xNa ≥ 0. 23Na ssNMR data demonstrate that NaxNi1/3Mn2/3O2 samples charged to ≥3.7 V are extremely moisture sensitive once they are removed from the cell, water molecules being readily intercalated within the P2 layers leading to an additional Na signal between 400 and 250 ppm. By contrast, the lithiated material NaxLi0.12Ni0.22Mn0.66O2 shows no sign of hydration until it is charged to ≥4.4 V. Since both TMO2 layer glides and water intercalation become increasingly favorable as more vacancies are present in the Na layers, the higher stability of the Li-doped P2 phase at high voltage can be accounted for by its higher Na content at all stages of cycling.
Starting Page	4129
Ending Page	4143
Page Count	15
File Format	HTM / HTML PDF
ISSN	20507488
Volume Number	5
Issue Number	8
Journal	Journal of Materials Chemistry A
DOI	10.1039/c6ta09601h
Language	English
Publisher	Royal Society of Chemistry
Access Restriction	Open
Subject Keyword	Li Electrochemistry Oxygen Cathode Solid-state nuclear magnetic resonance Paramagnetism Nuclear magnetic resonance Hartree\u2013Fock method Density functional theory
Content Type	Text
Resource Type	Article
Subject	Chemistry Renewable Energy, Sustainability and the Environment Materials Science

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