Regulating d<sup>0</sup> transition metals and facilitating high-performance Li-excess cation-disordered rock salt cathode materials

Song, Hui; Xie, Wenyong; Tian, Yinfeng; Guo, Min; Wang, Tao; Kang, Dianwu; Jia, Min; Zhang, Xiaoyu

doi:10.1039/d4ta01491j

J. Mater. Chem. A

2024

DOI: 10.1039/d4ta01491j

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Regulating d⁰ transition metals and facilitating high-performance Li-excess cation-disordered rock salt cathode materials

Hui Song,

Wenyong Xie,

Yinfeng Tian

et al.

Abstract: Cation-Disordered rocksalts (DRXs) cathode materials have attracted a lot of attention due to their high specific capacity, low cost with the utilization of earth abundance elements. Unlike the traditional Li-excess...

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Screening Na-Excess Cation-Disordered Rocksalt Cathodes with High Performance

Zhang,

Liu,

et al. 2024

ACS Nano

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The practical application of Na-ion cathode materials is currently restricted by their low energy density and sluggish dynamics, while the cationdisordered rocksalt (DRX) structures offer a possible solution to the challenge. In this study, among the 24 candidates containing d 0 elements, we use mixing temperature as a descriptor to screen the synthesizable Na-excess DRX, and we have identified Na 1.2 Mn 0.4 Mo 0.4 O 2 as the most promising candidate that exhibits a Na percolating fraction of 53%, which is higher than that of Li 1.2 Mn 0.4 Ti 0.4 O 2 (35%) proposed in the previous study due to the larger lattice constant in Na-excess DRX cathodes. More importantly, Na 1.2 Mn 0.4 Mo 0.4 O 2 is predicted to have a capacity of 228 mAh/g with an energy density of 552 Wh/kg derived from percolation theory and cluster-expansion Monte Carlo simulations, which is higher than that of Na 1.3 Nb 0.3 Mn 0.4 O 2 and Na 1.14 Mn 0.57 Ti 0.29 O 2 synthesized recently. For a better understanding, the redox mechanism is explored, which involves Mo 4+ /Mo 6+ , Mn 3+ /Mn 4+ , and O 2− /O n− (0 < n < 2), indicating the participation of anionic redox. Meanwhile, the Na + diffusion prefers a divacancy mechanism via an o-t-o diffusion channel with a low diffusion barrier of 0.29 eV. This study expands the family of DRX for the cathode of Na-ion batteries with enhanced performance.

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Screening Na-Excess Cation-Disordered Rocksalt Cathodes with High Performance

Zhang,

Liu,

et al. 2024

ACS Nano

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Isovalent substitution modulates average and short-range structure in disordered rocksalt oxides

Langhout,

Gager,

Ulloa

et al. 2024

J. Mater. Chem. A

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Regulating d⁰ transition metals and facilitating high-performance Li-excess cation-disordered rock salt cathode materials

Abstract: Cation-Disordered rocksalts (DRXs) cathode materials have attracted a lot of attention due to their high specific capacity, low cost with the utilization of earth abundance elements. Unlike the traditional Li-excess...

Cited by 2 publications

References 55 publications

Screening Na-Excess Cation-Disordered Rocksalt Cathodes with High Performance

Screening Na-Excess Cation-Disordered Rocksalt Cathodes with High Performance

Isovalent substitution modulates average and short-range structure in disordered rocksalt oxides

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Regulating d0 transition metals and facilitating high-performance Li-excess cation-disordered rock salt cathode materials

Abstract: Cation-Disordered rocksalts (DRXs) cathode materials have attracted a lot of attention due to their high specific capacity, low cost with the utilization of earth abundance elements. Unlike the traditional Li-excess...

Cited by 2 publications

References 55 publications

Screening Na-Excess Cation-Disordered Rocksalt Cathodes with High Performance

Screening Na-Excess Cation-Disordered Rocksalt Cathodes with High Performance

Isovalent substitution modulates average and short-range structure in disordered rocksalt oxides

Contact Info

Product

Resources

About

Regulating d⁰ transition metals and facilitating high-performance Li-excess cation-disordered rock salt cathode materials