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Volumes 84-95 (2024)
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Volume 92
Pages 1-316 (September 2024)
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Volume 91
Pages 1-378 (August 2024)
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Volume 90
Pages 1-580 (July 2024)
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Volume 89
Pages 1-278 (June 2024)
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Volume 88
Pages 1-350 (May 2024)
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Volume 87
Pages 1-338 (April 2024)
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Volume 86
Pages 1-312 (March 2024)
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Volume 85
Pages 1-334 (February 2024)
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Volume 84
Pages 1-308 (January 2024)
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Volume 92
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Volumes 72-83 (2023)
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Volume 83
Pages 1-258 (December 2023)
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Volume 82
Pages 1-204 (November 2023)
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Volume 81
Pages 1-188 (October 2023)
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Volume 80
Pages 1-202 (September 2023)
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Volume 79
Pages 1-172 (August 2023)
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Volume 78
Pages 1-146 (July 2023)
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Volume 77
Pages 1-152 (June 2023)
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Volume 76
Pages 1-176 (May 2023)
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Volume 75
Pages 1-228 (April 2023)
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Volume 74
Pages 1-200 (March 2023)
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Volume 73
Pages 1-138 (February 2023)
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Volume 72
Pages 1-144 (January 2023)
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Volume 83
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Volumes 60-71 (2022)
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Volume 71
Pages 1-108 (December 2022)
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Volume 70
Pages 1-106 (November 2022)
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Volume 69
Pages 1-122 (October 2022)
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Volume 68
Pages 1-124 (September 2022)
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Volume 67
Pages 1-102 (August 2022)
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Volume 66
Pages 1-112 (July 2022)
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Volume 65
Pages 1-138 (June 2022)
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Volume 64
Pages 1-186 (May 2022)
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Volume 63
Pages 1-124 (April 2022)
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Volume 62
Pages 1-104 (March 2022)
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Volume 61
Pages 1-120 (February 2022)
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Volume 60
Pages 1-124 (January 2022)
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Volume 71
- Volumes 54-59 (2021)
- Volumes 48-53 (2020)
- Volumes 42-47 (2019)
- Volumes 36-41 (2018)
- Volumes 30-35 (2017)
- Volumes 24-29 (2016)
- Volumes 18-23 (2015)
- Volumes 12-17 (2014)
- Volume 11 (2013)
- Volume 10 (2012)
- Volume 9 (2011)
- Volume 8 (2010)
- Volume 7 (2009)
- Volume 6 (2008)
- Volume 5 (2007)
- Volume 4 (2006)
- Volume 3 (2005)
- Volume 2 (2004)
- Volume 1 (2003)
• First-principles found the most stable Fe/Mn ratio for P2-type Fe–Mn cathode materials in sodium-ion batteries.
• Simulating structural changes during sodium extraction, partial density of states and Bader charges were computed.
• This reveals Fe–Mn synergy in material, guiding rational design of sodium-ion battery cathodes.
This article conducts first-principles calculations to initially explore the construction of two configurations, NaFeO2 (NFO) and NaMnO2 (NMO), and studies the mixing enthalpies under different Fe–Mn ratios. The results indicate that NaFe3/8Mn5/8O2 (NFMO) exhibits the most thermodynamically stable structure. Subsequent calculations on the mixing enthalpies and volume changes during the sodium extraction process for NFO, NMO, and NFMO configurations are presented, along with the partial density of states (PDOS) and Bader charges of transition metals (TM) and oxygen. These calculations reveal the synergistic mechanism of Fe and Mn. Fe and Mn can engage in more complex electron exchanges during sodium extraction, optimizing the internal electron density distribution and overall charge balance, thereby stabilizing the crystal structure and reducing the migration of Fe3+ to the sodium layers during deep sodium extraction. The interaction between Fe's 3d electrons and Mn's 3d electrons through the shared oxygen atoms'2p orbitals occurs in the Fe–Mn–O network. This interaction can lead to a rebalancing of the electron density around Mn3+ atoms, mitigating the asymmetric electron density distribution caused by the d4 configuration of the lone Mn3+ and suppressing the Jahn-Teller effect of Mn3+. Moreover, the synergistic effects between Fe and Mn can provide a more balanced charge distribution, reducing extreme changes to the charge state of oxygen atoms and decreasing the irreversible oxygen release caused by anionic redox reactions during deep sodium extraction, thereby enhancing the material's stability. This in-depth study of the interaction mechanism at the microscopic level when co-doping Fe and Mn offers valuable insights for the rational design and development of high-performance cathode materials.