Structural Evolution, Redox Mechanism, and Ionic Diffusion in Rhombohedral Na2FeFe(CN)6 for Sodium-Ion Batteries: First-Principles Calculations
| العنوان: | Structural Evolution, Redox Mechanism, and Ionic Diffusion in Rhombohedral Na2FeFe(CN)6 for Sodium-Ion Batteries: First-Principles Calculations |
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| المؤلفون: | Y. P. Wang, B. P. Hou, X. R. Cao, S. Q. Wu, Z. Z. Zhu |
| المصدر: | Journal of The Electrochemical Society. 169:010525 |
| بيانات النشر: | The Electrochemical Society, 2022. |
| سنة النشر: | 2022 |
| مصطلحات موضوعية: | Renewable Energy, Sustainability and the Environment, Materials Chemistry, Electrochemistry, Condensed Matter Physics, Surfaces, Coatings and Films, Electronic, Optical and Magnetic Materials |
| الوصف: | Prussian blue analogs (Na2FeFe(CN)6) have been regarded as potential cathode materials for sodium-ion batteries (SIBs) due to their low-cost iron resources and open framework. Herein, the detailed first-principles calculations have been performed to investigate the electrochemical properties of Na x FeFe(CN)6 during Na ion extraction. The material undergoes a phase transition from a dense rhombohedral to open cubic structure upon half-desodiation, which is resulted from competition of the Na−N Coulomb attraction and d−π covalent bonding of Fe−N. The analyses on the density of states, magnetic moments and Bader charges of Na x FeFe(CN)6 reveal that there involve in the successive redox reactions of high-spin Fe2+/Fe3+ and low-spin Fe2+/Fe3+ couples during desodiation. Moreover, the facile three-dimensional diffusion channels for Na+ ions exhibit low diffusion barriers of 0.4 eV ∼ 0.44 eV, which ensures a rapid Na+ transport in the Na x FeFe(CN)6 framework, contributing to high rate performance of the battery. This study gives a deeper understanding of the electrochemical mechanisms of Na x FeFe(CN)6 during Na+ extraction, which is beneficial for the rational design of superior PBA cathodes for SIBs. |
| تدمد: | 1945-7111 0013-4651 |
| URL الوصول: | https://explore.openaire.eu/search/publication?articleId=doi_________::4f134f5b07c991ae1a605834f18f6c8a https://doi.org/10.1149/1945-7111/ac49cf |
| حقوق: | OPEN |
| رقم الأكسشن: | edsair.doi...........4f134f5b07c991ae1a605834f18f6c8a |
| قاعدة البيانات: | OpenAIRE |
| تدمد: | 19457111 00134651 |
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