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Cubic Sodium Cobalt Metaphosphate [NaCo(PO3)3] as a Cathode Material for Sodium Ion Batteries
Inorganic Chemistry ( IF 4.3 ) Pub Date : 2018-05-14 00:00:00 , DOI: 10.1021/acs.inorgchem.8b00291
Ritambhara Gond 1 , Rayavapuru Prasada Rao 2 , Valerie Pralong 3 , Oleg I. Lebedev 3 , Stefan Adams 2 , Prabeer Barpanda 1
Affiliation  

Cubic-framework sodium cobalt-based metaphosphate NaCo(PO3)3 was recently demonstrated to be an attractive Na+ cationic conductor. It can be potentially used in the next-generation rechargeable Na ion batteries. The crystal structure and electrical conductivity were studied and found to have a three-dimensional framework with interconnecting tunnels for Na+ migration ( J. Solid State Electrochem., 2016, 20, 1241). This inspired us to study the electrochemical (de)intercalation behavior of Na+ in the NaCo(PO3)3 assuming a cubic Pa3̅ framework. Herein, synergizing experimental and computational tools, we present the first report on the electrochemical activity and Na+ diffusion pathway analysis of cubic NaCo(PO3)3 prepared via conventional solid-state route. The electrochemical analyses reveal NaCo(PO3)3 to be an active sodium insertion material with well-defined reversible Co3+/Co2+ redox activity centered at 3.3 V (vs Na/Na+). Involving a solid-solution redox mechanism, close to 0.7 Na+ per formula unit can be reversibly extracted. This experimental finding is augmented with bond valence site energy (BVSE) modeling to clarify Na+ migration in cubic NaCo(PO3)3. BVSE analyses suggest feasible Na+ migration with moderate energy barrier of 0.68 eV. Cubic NaCo(PO3)3 forms a 3.3 V sodium insertion material.

中文翻译:

立方偏磷酸钠钴[NaCo(PO 33 ]作为钠离子电池的阴极材料

立方骨架的钴钴基偏磷酸钠NaCo(PO 33最近被证明是一种有吸引力的Na +阳离子导体。它可以潜在地用于下一代可充电Na离子电池。晶体结构和导电性研究,结果发现,以具有的Na互连隧道的三维框架进行+迁移(J.固态电化学会201620,1241)。这激发了我们研究Na +在NaCo(PO 33中的电化学(脱)嵌入行为的假设,立方立方Pa3̅框架。在这里,通过协同实验和计算工具,我们提出了关于通过常规固态路线制备的立方NaCo(PO 33的电化学活性和Na +扩散途径分析的第一份报告。电化学分析表明,NaCo(PO 33是一种活性钠插入材料,具有以3.3 V(vs Na / Na +)为中心的明确定义的可逆Co 3+ / Co 2+氧化还原活性。涉及固溶氧化还原机理,每个配方单位可逆提取近0.7 Na +。结合价价位能量(BVSE)建模增加了这一实验结果,以澄清Na+在立方NaCo(PO 33中迁移。BVSE分析表明,可行的Na +迁移具有0.68 eV的中等能垒。立方NaCo(PO 33形成3.3 V的钠插入材料。
更新日期:2018-05-14
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