First-Principles Study of Structural Transitions in LiNiO2 and High-Throughput Screening for Long Life Battery,The Journal of Physical Chemistry C

当前位置： X-MOL 学术 › J. Phys. Chem. C › 论文详情

Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)

First-Principles Study of Structural Transitions in LiNiO2 and High-Throughput Screening for Long Life Battery
The Journal of Physical Chemistry C ( IF 3.3 ) Pub Date : 2019-06-04 , DOI: 10.1021/acs.jpcc.8b12556
Tomohiro Yoshida ₁ , Kenta Hongo _{2,

3,

4,

5} , Ryo Maezono _{6,

7}

Affiliation

Herein, we performed ab initio screening to identify the best doping of LiNiO₂ to achieve improved cycle performance in lithium ion batteries. The interlayer interaction that dominates the c-axis contraction and overall performance was captured well by density functional theory using van der Waals exchange-correlation functionals. The screening indicated that Nb-doping is promising for improving cycle performance. To extract qualitative reasonings, we performed data analysis in a materials informatics manner to obtain a reasonable regression to reproduce the obtained results. LASSO analysis implied that the charge density between the layers in the discharged state is the dominant factor influencing cycle performance.

中文翻译：

LiNiO2中结构转变的第一性原理研究和长寿命电池的高通量筛选

本文中，我们进行了从头开始筛选，以确定最佳的LiNiO ₂掺杂，以实现锂离子电池循环性能的改善。使用范德华交换相关函数的密度泛函理论很好地捕获了主导c轴收缩和整体性能的层间相互作用。筛选表明，Nb掺杂有望改善循环性能。为了提取定性推理，我们以物质信息学的方式进行了数据分析，以获得合理的回归，以重现所获得的结果。LASSO分析表明，处于放电状态的层之间的电荷密度是影响循环性能的主要因素。

更新日期：2019-06-04

点击分享查看原文

点击收藏

公开下载

阅读更多本刊新发论文本刊介绍/投稿指南