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A Guideline for Tailoring Lattice Oxygen Activity in Lithium-Rich Layered Cathodes by Strain
The Journal of Physical Chemistry Letters ( IF 4.8 ) Pub Date : 2019-04-01 00:00:00 , DOI: 10.1021/acs.jpclett.9b00419 Pengfei Liu 1 , Wei He 1 , Qingshui Xie 1 , Yong Cheng 1 , Wanjie Xu 1 , Zhensong Qiao 1 , Laisen Wang 1 , Baihua Qu 2 , Zi-Zhong Zhu 3 , Dong-Liang Peng 1
The Journal of Physical Chemistry Letters ( IF 4.8 ) Pub Date : 2019-04-01 00:00:00 , DOI: 10.1021/acs.jpclett.9b00419 Pengfei Liu 1 , Wei He 1 , Qingshui Xie 1 , Yong Cheng 1 , Wanjie Xu 1 , Zhensong Qiao 1 , Laisen Wang 1 , Baihua Qu 2 , Zi-Zhong Zhu 3 , Dong-Liang Peng 1
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Lattice oxygen activity plays a dominant role in balancing discharge capacity and performance decay of lithium-rich layered oxide cathodes (LLOs). On the basis of density functional theory (DFT) and tight-binding theory, the activity of lattice oxygen can be improved by tensile strain and suppressed by compressive strain. To verify this conclusion, LLOs with large lattice parameters (L-LLOs) were synthesized taking advantage of the lattice expansion effect in nanomaterials. Compared with conventional LLOs with small lattice parameters (S-LLOs), particles in L-LLOs are imposed by tensile strain. L-LLOs show a larger initial discharge capacity and decay faster in the prolonged cycles than S-LLOs. Actually, most of the modified methods in LLOs can come down to strain-induced changes in lattice parameters. We believe this conclusion is a useful guideline to understand and tailor the lattice oxygen activity and may be generalized to other layered oxide cathodes involving anionic redox.
中文翻译：
通过应变调整富锂层状阴极中晶格氧活性的指南
晶格中的氧活度在平衡放电容量和富锂层状氧化阴极（LLO）的性能衰减中起主要作用。基于密度泛函理论（DFT）和紧密结合理论，可以通过拉伸应变来提高晶格氧的活性，而通过压缩应变可以抑制晶格氧的活性。为了验证这一结论，利用纳米材料中的晶格扩展效应，合成了具有大晶格参数的LLO（L-LLO）。与具有小晶格参数的常规LLO（S-LLO）相比，L-LLO中的粒子是由拉伸应变施加的。与S-LLO相比，L-LLO显示出更大的初始放电容量，并且在延长的循环中衰减更快。实际上，LLO中的大多数修改方法都可以归结为应变引起的晶格参数变化。
更新日期：2019-04-01
中文翻译：
通过应变调整富锂层状阴极中晶格氧活性的指南
晶格中的氧活度在平衡放电容量和富锂层状氧化阴极（LLO）的性能衰减中起主要作用。基于密度泛函理论（DFT）和紧密结合理论，可以通过拉伸应变来提高晶格氧的活性，而通过压缩应变可以抑制晶格氧的活性。为了验证这一结论，利用纳米材料中的晶格扩展效应，合成了具有大晶格参数的LLO（L-LLO）。与具有小晶格参数的常规LLO（S-LLO）相比，L-LLO中的粒子是由拉伸应变施加的。与S-LLO相比，L-LLO显示出更大的初始放电容量，并且在延长的循环中衰减更快。实际上，LLO中的大多数修改方法都可以归结为应变引起的晶格参数变化。
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