Anionic Redox Processes in Maricite- and Triphylite-NaFePO4 of Sodium-Ion Batteries
Anionic Redox Processes in Maricite- and Triphylite-NaFePO4 of Sodium-Ion Batteries
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钠离子电池的海镁石和铁镁石-NaFePO4 中的阴离子氧化还原过程
DOI：
10.1021/acsomega.9b04213
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发表时间：
2020-03
期刊：
影响因子：
4.1
通讯作者：
Zi-Zhong Zhu
中科院分区：
文献类型：
--
作者：
Mei-ying Zheng;Zong-yao Bai;Yue-Wen He;Shunqing Wu;Yong Yang;Zi-Zhong Zhu
In recent years, NaFePO4 has been regarded as one of the most promising cathode materials for next-generation rechargeable sodium-ion batteries. There is significant interest in the redox processes of rechargeable batteries for high capacity applications. In this paper, the redox processes of triphylite-NaFePO4 and maricite-NaFePO4 materials have been analyzed based on first-principles calculations and analysis of Bader charges. Different from LiFePO4, anionic (O2–) redox reactions are evidently visible in NaFePO4. Electronic structures and density of states are calculated to elaborate the charge transfer and redox reactions during the desodiation processes. Furthermore, we also calculate the formation energies of sodium extraction, convex hull, average voltage plateaus, and volume changes of Na1–x/12FePO4 with different sodium compositions. Deformation charge density plots and magnetization for NaFePO4 are also calculated to help understand the redox reaction processes.
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