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

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.

arXiv comment7 pages, 4 figures

References in corpus (4)

• Van der Waals density functionals applied to solids
• First-principles prediction of redox potentials in transition-metal compounds with LDA+U
• Accurate Cathode Properties of LiNiO2, LiCoO2, and LiMnO2 Using the SCAN Meta-GGA Density Functional
• A computational scheme to evaluate Hamaker constants of molecules with practical size and anisotropy

Cited by in corpus (2)

• Electrochemical Properties and Crystal Structure of Li+ / H+ Cation-exchanged LiNiO2
• Synergy of Binary Substitutions for Improving the Cycle Performance in LiNiO2 Revealed by Ab Initio Materials Informatics