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Structural Origins of Voltage Hysteresis in the Na-Ion Cathode P2-Na_0.67[Mg_0.28Mn_0.72]O₂: A Combined Spectroscopic and Density Functional Theory Study.

ABSTRACT: P2-layered sodium-ion battery (NIB) cathodes are a promising class of Na-ion electrode materials with high Na⁺ mobility and relatively high capacities. In this work, we report the structural changes that take place in P2-Na_0.67[Mg_0.28Mn_0.72]O₂. Using ex situ X-ray diffraction, Mn K-edge extended X-ray absorption fine structure, and ²³Na NMR spectroscopy, we identify the bulk phase changes along the first electrochemical charge-discharge cycle-including the formation of a high-voltage "Z phase", an intergrowth of the OP4 and O2 phases. Our ab initio transition state searches reveal that reversible Mg²⁺ migration in the Z phase is both kinetically and thermodynamically favorable at high voltages. We propose that Mg²⁺ migration is a significant contributor to the observed voltage hysteresis in Na_0.67[Mg_0.28Mn_0.72]O₂ and identify qualitative changes in the Na⁺ ion mobility.

SUBMITTER: Bassey EN

PROVIDER: S-EPMC8280737 | biostudies-literature | 2021 Jul

REPOSITORIES: biostudies-literature

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Structural Origins of Voltage Hysteresis in the Na-Ion Cathode P2-Na0.67[Mg0.28Mn0.72]O2: A Combined Spectroscopic and Density Functional Theory Study.

Bassey Euan N EN Reeves Philip J PJ Jones Michael A MA Lee Jeongjae J Seymour Ieuan D ID Cibin Giannantonio G Grey Clare P CP

Chemistry of materials : a publication of the American Chemical Society 20210621 13

P2-layered sodium-ion battery (NIB) cathodes are a promising class of Na-ion electrode materials with high Na+ mobility and relatively high capacities. In this work, we report the structural changes that take place in P2-Na0.67[Mg0.28Mn0.72]O2. Using ex situ X-ray diffraction, Mn K-edge extended X-ray absorption fine structure, and 23Na NMR spectroscopy, we identify the bulk phase changes along the first electrochemi ...[more]

PMID: 34276134

Dataset Information

Structural Origins of Voltage Hysteresis in the Na-Ion Cathode P2-Na_0.67[Mg_0.28Mn_0.72]O₂: A Combined Spectroscopic and Density Functional Theory Study.

Publications

Structural Origins of Voltage Hysteresis in the Na-Ion Cathode P2-Na<sub>0.67</sub>[Mg<sub>0.28</sub>Mn<sub>0.72</sub>]O<sub>2</sub>: A Combined Spectroscopic and Density Functional Theory Study.

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