# First-Principles Study of Structural Transition in LiNiO2 and High Throughput Screening for Long Life Battery

## TL;DR

This study uses first-principles calculations and data analysis to identify optimal doping strategies in LiNiO2 for enhancing lithium-ion battery cycle life, highlighting Nb-doping as particularly promising.

## Contribution

It combines ab initio screening with materials informatics to predict and explain doping effects on battery performance, introducing a novel integrated approach.

## Key findings

- Nb-doping improves cycle performance.
- Charge density between layers influences cycle life.
- Density functional theory accurately captures interlayer interactions.

## Abstract

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.