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Cation Ordering of Zr-Doped LiNiO2 Cathode for Lithium-Ion Batteries
Chemistry of Materials ( IF 7.2 ) Pub Date : 2018-02-14 00:00:00 , DOI: 10.1021/acs.chemmater.8b00619 Chong S. Yoon 1 , Min-Jae Choi 2 , Do-Wook Jun 2 , Qian Zhang 3 , Payam Kaghazchi 3 , Kwang-Ho Kim 4 , Yang-Kook Sun 2
Chemistry of Materials ( IF 7.2 ) Pub Date : 2018-02-14 00:00:00 , DOI: 10.1021/acs.chemmater.8b00619 Chong S. Yoon 1 , Min-Jae Choi 2 , Do-Wook Jun 2 , Qian Zhang 3 , Payam Kaghazchi 3 , Kwang-Ho Kim 4 , Yang-Kook Sun 2
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Ordered occupation of Ni ions in the Li ion layer (and vice versa) was observed in 0.4 mol % Zr-doped LiNiO2 with R3̅m structure. Although cation mixing is prevalent in LiNiO2 and in other Ni-rich layered cathodes, cation ordering (Li and Ni) has not been previously reported in the as-prepared or fully discharged states. First-principles calculations verified that low-level doping of LiNiO2 with Zr can energetically promote the observed cation ordering. Contrary to previous beliefs, antisite defects (or cation mixing), whose presence is unequivocally justified by the cation ordering, had hardly any negative effect on the electrochemical performance of LiNiO2; both pristine and Zr-doped LiNiO2 delivered 247.5 and 246.5 mAh g–1, respectively, with a Coulombic efficiency of 97%. The capacity retention after 100 cycles was improved by increasing Zr doping to 81% from 74%. The improved cycling stability was attributed to the particle morphology being conducive to Li migration and relieving the deeply charged LixNiO2 of its inherent structural instability.
中文翻译：
锂离子电池Zr掺杂LiNiO 2阴极的阳离子订购
在0.4中观察到Li离子层（反之亦然）Ni离子的有序占用摩尔％的Zr掺杂的LiNiO 2与[R 3米结构。尽管在LiNiO 2和其他富含Ni的层状阴极中普遍存在阳离子混合，但是以前没有报道过在制备状态或完全放电状态下阳离子有序化（Li和Ni）。第一性原理计算证明，LiNiO 2的低掺杂Zr可以大力促进所观察到的阳离子有序化。与以前的看法相反，反位缺陷（或阳离子混合）的存在通过阳离子有序地明确证明是合理的，几乎不会对LiNiO 2的电化学性能产生任何负面影响; 原始和掺Zr的LiNiO 2分别提供247.5和246.5 mAh g –1的电量，库仑效率为97％。通过将Zr掺杂从74％增加到81％，可以改善100个循环后的容量保持率。改善的循环稳定性归因于颗粒形态有利于Li迁移并减轻了深电荷的Li x NiO 2固有的结构不稳定性。
更新日期：2018-02-14
中文翻译：
锂离子电池Zr掺杂LiNiO 2阴极的阳离子订购
在0.4中观察到Li离子层（反之亦然）Ni离子的有序占用摩尔％的Zr掺杂的LiNiO 2与[R 3米结构。尽管在LiNiO 2和其他富含Ni的层状阴极中普遍存在阳离子混合，但是以前没有报道过在制备状态或完全放电状态下阳离子有序化（Li和Ni）。第一性原理计算证明，LiNiO 2的低掺杂Zr可以大力促进所观察到的阳离子有序化。与以前的看法相反，反位缺陷（或阳离子混合）的存在通过阳离子有序地明确证明是合理的，几乎不会对LiNiO 2的电化学性能产生任何负面影响; 原始和掺Zr的LiNiO 2分别提供247.5和246.5 mAh g –1的电量，库仑效率为97％。通过将Zr掺杂从74％增加到81％，可以改善100个循环后的容量保持率。改善的循环稳定性归因于颗粒形态有利于Li迁移并减轻了深电荷的Li x NiO 2固有的结构不稳定性。
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