Origin of multiple voltage plateaus in P2-type sodium layered oxides

阴极 材料科学 空位缺陷 离子 化学物理 电压 充电顺序 相(物质) 电荷(物理) 电子结构 凝聚态物理 化学 结晶学 物理 物理化学 量子力学 有机化学
作者
Yang Gan,Yining Li,Haoxin Li,Wujie Qiu,Jianjun Liu
出处
期刊:Materials horizons [Royal Society of Chemistry]
卷期号:9 (5): 1460-1467 被引量:7
标识
DOI:10.1039/d1mh01991k
摘要

Although layered transition metal (TM) oxides have attracted considerable attention for cathode materials of sodium-ion batteries, they suffer from uncontrolled multiple voltage plateaus due to local structure transformations such as TM-layer gliding and Na+/vacancy ordering upon Na+ extraction and insertion. However, the intrinsic origins of these local structure transformations are not fully understood, preventing the rational design of better cathode materials. Here, we concentrate on Na+/vacancy ordering in single phase domains to reveal the underlying mechanism of multiple voltage plateaus by tracking desodiation-induced electronic structure evolutions of two typical compounds, P2-Na0.6[Cr0.6Ti0.4]O2 and P2-NaCrO2. During desodiation, P2-NaCrO2 generates obvious multiple voltage plateaus, which are not observed in P2-Na0.6[Cr0.6Ti0.4]O2 due to TM disordering. A combination of first-principles desodiation calculations and electronic structure analysis reveals that charge localization accompanied by Na+ migration is an intrinsic feature of multiple voltage plateaus in P2-NaCrO2. A correlation between charge localization and multiple voltage plateaus is established by a comparative study in which P2-Na0.6[Cr0.6Ti0.4]O2 always follows the charge transfer order from high-activity to low-activity sites. This finding reveals that disordering design of active sites to avoid charge localization in redox is of much importance for developing high-performance Na-ion cathode materials.
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