[9a-W321-1~11] 23.1 Joint Session N "Informatics"

[9a-W321-6] High Throughput Screening for Long-Life Battery

〇Tomohiro Yoshida¹, Kenta Hongo^2,3, Ryo Maezono^4,5 (1.Sumitomo Metal Mining, 2.RCACI, JAIST, 3.PRESTO, JST, 4.Sch. Info. Sci., JAIST, 5.RIKEN)

Keywords:lithium-ion battery, LiNiO2, high throughput screening

We performed high throughput screening to identify the best doping into LiNiO₂ to achieve better cycle performance of the lithium ion battery. The interlayer interaction dominating the c-axis contraction and hence the performance is found to be captured well by density functional theory using van der Waals exchange-correlation functionals.