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首页> 外文期刊>Advanced Functional Materials >Evolution of Local Structural Ordering and Chemical Distribution upon Delithiation of a Rock Salt-Structured Li_(1.3)Ta_(0.3)Mn_(0.4)O_2 Cathode
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Evolution of Local Structural Ordering and Chemical Distribution upon Delithiation of a Rock Salt-Structured Li_(1.3)Ta_(0.3)Mn_(0.4)O_2 Cathode

机译：盐岩结构Li_（1.3）Ta_（0.3）Mn_（0.4）O_2阴极去纤化后局部结构有序性和化学分布的演变

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摘要

Lithium-rich disordered rock-salt oxides have attracted great interest owing to their promising performance as Li-ion battery cathodes. While experimental and theoretical efforts are critical in advancing this class of materials, a fundamental understanding of key property changes upon Li extraction is largely missing. In the present study, single-crystal synthesis of a new disordered rock-salt cathode material, Li1.3Ta0.3Mn0.4O2 (LTMO), and its use as a model compound to investigate Li concentration-driven evolution of local cationic ordering, charge compensation, and chemical distribution are reported. Through the combined use of 2D and 3D X-ray nanotomography, it is shown that Li removal accompanied by oxygen oxidation is correlated with the development of morphological defects such as particle cracking. Chemical heterogeneity, quantified by subparticle level distribution of Mn valence state, is minimal during Mn redox, which drastically increases upon the formation of cracks during oxygen redox. Density functional theory and bond valence sum mismatch calculations reveal the presence of local short-range ordering in the pristine oxide, which gradually disappears along with the extraction of Li. The study suggests that with cycling the transformation into true cation-disordered state can be expected, which likely impacts the voltage profile and obtainable energy density of the oxide cathodes.
机译：富锂的无序岩石盐氧化物由于其作为锂离子电池阴极的前景看好而引起了人们的极大兴趣。尽管实验和理论上的努力对于推进此类材料至关重要，但对锂提取后关键性能变化的基本理解却十分缺乏。在本研究中，一种新型的无序岩石盐阴极材料Li1.3Ta0.3Mn0.4O2（LTMO）的单晶合成及其作为模型化合物用于研究Li浓度驱动的局部阳离子有序化，电荷的演化报告了补偿和化学分布。通过结合使用2D和3D X射线纳米断层照相术，可以看出伴随着氧氧化的Li去除与诸如颗粒破裂之类的形态缺陷的发展相关。通过Mn价态的亚粒子水平分布定量的化学异质性在Mn氧化还原期间极小，在氧氧化还原期间形成裂纹后急剧增加。密度泛函理论和键价和不匹配计算表明，原始氧化物存在局部短程有序现象，随着Li的提取逐渐消失。研究表明，随着循环的进行，可以期待转变成真正的阳离子无序状态，这很可能会影响电压分布和氧化物阴极的可得能量密度。

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  • 来源
    《Advanced Functional Materials》 |2019年第17期|1808294.1-1808294.11|共11页
  • 作者

    Kan Wang Hay; Wei Chenxi; Chen Dongchang; Bo Tao; Wang Boo-Tian; Zhang Yan; Tian Yangchao; Lee Jun-Sik; Liu Yijin; Chen Guoying;

  • 作者单位

    Dongguan Neutron Sci Ctr, 1 Zhongziyuan Rd, Dongguan 523803, Guangdong, Peoples R China|Lawrence Berkeley Natl Lab, Energy Storage & Distributed Resources Div, Berkeley, CA 94720 USA;

    Univ Sci & Technol China, Natl Synchrotron Radiat Lab, Hefei 230029, Anhui, Peoples R China|SLAC Natl Accelerator Lab, Stanford Synchrotron Radiat Lightsource, Menlo Pk, CA 94025 USA;

    Lawrence Berkeley Natl Lab, Energy Storage & Distributed Resources Div, Berkeley, CA 94720 USA;

    Dongguan Neutron Sci Ctr, 1 Zhongziyuan Rd, Dongguan 523803, Guangdong, Peoples R China;

    Dongguan Neutron Sci Ctr, 1 Zhongziyuan Rd, Dongguan 523803, Guangdong, Peoples R China;

    SLAC Natl Accelerator Lab, Stanford Synchrotron Radiat Lightsource, Menlo Pk, CA 94025 USA;

    Univ Sci & Technol China, Natl Synchrotron Radiat Lab, Hefei 230029, Anhui, Peoples R China;

    SLAC Natl Accelerator Lab, Stanford Synchrotron Radiat Lightsource, Menlo Pk, CA 94025 USA;

    SLAC Natl Accelerator Lab, Stanford Synchrotron Radiat Lightsource, Menlo Pk, CA 94025 USA;

    Lawrence Berkeley Natl Lab, Energy Storage & Distributed Resources Div, Berkeley, CA 94720 USA;

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  • 正文语种 eng
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  • 关键词

    cathodes; cation-disordered rock-salt oxides; Li-ion batteries; local structural ordering; oxygen redox;

    机译：阴极;阳离子无序岩盐氧化物;锂离子电池;局部结构有序;氧还原;

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