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Suppression of Monoclinic Phase Transitions of O3-Type Cathodes Based on Electronic Delocalization for Na-Ion Batteries
ACS Applied Materials & Interfaces ( IF 8.3 ) Pub Date : 2019-04-23 00:00:00 , DOI: 10.1021/acsami.9b00186
Hu-Rong Yao 1, 2 , Wei-Jun Lv 1, 2 , Ya-Xia Yin 3 , Huan Ye , Xiong-Wei Wu , Yi Wang 3 , Yue Gong 3 , Qinghao Li 3 , Xiqian Yu 3 , Lin Gu 3 , Zhigao Huang 1, 2 , Yu-Guo Guo 3
ACS Applied Materials & Interfaces ( IF 8.3 ) Pub Date : 2019-04-23 00:00:00 , DOI: 10.1021/acsami.9b00186
Hu-Rong Yao 1, 2 , Wei-Jun Lv 1, 2 , Ya-Xia Yin 3 , Huan Ye , Xiong-Wei Wu , Yi Wang 3 , Yue Gong 3 , Qinghao Li 3 , Xiqian Yu 3 , Lin Gu 3 , Zhigao Huang 1, 2 , Yu-Guo Guo 3
Affiliation
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As high capacity cathodes, O3-type Na-based oxides always suffer from a series of monoclinic transitions upon sodiation/desodiation, mainly caused by Na+/vacancy ordering and Jahn–Teller (J−T) distortion, leading to rapid structural degradation and serious performance fading. Herein, a simple modulation strategy is proposed to address this issue based on refrainment of electron localization in expectation to alleviate the charge ordering and change of electronic structure, which always lead to Na+/vacancy ordering and J–T distortion, respectively. According to density functional theory calculations, Fe3+ with slightly larger radius is introduced into NaNi0.5Mn0.5O2 with the intention of enlarging transition metal layers and facilitating electronic delocalization. The obtained NaFe0.3Ni0.35Mn0.35O2 exhibits a reversible phase transition of O3hex–P3hex without any monoclinic transitions in striking contrast with the complicated phase transitions (O3hex–O′3mon–P3hex–P′3mon–P3′hex) of NaNi0.5Mn0.5O2, thus excellently improving the capacity retention with a high rate kinetic. In addition, the strategy is also effective to enhance the air stability, proved by direct observation of atomic-scale ABF-STEM for the first time.
中文翻译:
基于电子离域的钠离子电池O3-型阴极单斜相转变的抑制
作为高容量阴极,O3型基于Na的氧化物在加成/脱沉过程中总是遭受一系列单斜相转变,这主要是由Na + /空位有序和Jahn-Teller(J-T)畸变引起的,从而导致结构快速降解和严重的性能下降。本文提出了一种简单的调制策略来解决这一问题,其基于电子局部化的限制,以期缓解电荷的有序性和电子结构的变化,这总是分别导致Na + /空位有序和J–T畸变。根据密度泛函理论计算,将半径稍大的Fe 3+引入到NaNi 0.5 Mn 0.5 O 2中目的是扩大过渡金属层并促进电子离域。获得的NaFe 0.3 Ni 0.35 Mn 0.35 O 2表现出O3 hex –P3 hex可逆相变,而与复杂的相变(O3 hex –O′3 mon –P3 hex –P′3 mon – P3'十六进制)纳尼的0.5的Mn 0.5 Ò 2,从而以高速率动力学出色地改善了容量保持率。此外,该策略还有效地增强了空气稳定性,这是首次直接观察到原子级ABF-STEM所证明的。
更新日期:2019-04-23
中文翻译:
![](https://scdn.x-mol.com/jcss/images/paperTranslation.png)
基于电子离域的钠离子电池O3-型阴极单斜相转变的抑制
作为高容量阴极,O3型基于Na的氧化物在加成/脱沉过程中总是遭受一系列单斜相转变,这主要是由Na + /空位有序和Jahn-Teller(J-T)畸变引起的,从而导致结构快速降解和严重的性能下降。本文提出了一种简单的调制策略来解决这一问题,其基于电子局部化的限制,以期缓解电荷的有序性和电子结构的变化,这总是分别导致Na + /空位有序和J–T畸变。根据密度泛函理论计算,将半径稍大的Fe 3+引入到NaNi 0.5 Mn 0.5 O 2中目的是扩大过渡金属层并促进电子离域。获得的NaFe 0.3 Ni 0.35 Mn 0.35 O 2表现出O3 hex –P3 hex可逆相变,而与复杂的相变(O3 hex –O′3 mon –P3 hex –P′3 mon – P3'十六进制)纳尼的0.5的Mn 0.5 Ò 2,从而以高速率动力学出色地改善了容量保持率。此外,该策略还有效地增强了空气稳定性,这是首次直接观察到原子级ABF-STEM所证明的。