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Please use this identifier to cite or link to this item: http://hdl.handle.net/10119/16057

Title: First-Principles Study of Structural Transitions in LiNiO_2 and High-Throughput Screening for Long Life Battery
Authors: Yoshida, Tomohiro
Hongo, Kenta
Maezono, Ryo
Issue Date: 2019-05-22
Publisher: American Chemical Society
Magazine name: The Journal of Physical Chemistry C
Volume: 123
Number: 23
Start page: 14126
End page: 14131
DOI: 10.1021/acs.jpcc.8b12556
Abstract: Herein, we performed ab initio screening to identify the best doping of LiNiO_2 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.
Rights: Tomohiro Yoshida, Kenta Hongo, Ryo Maezono, The Journal of Physical Chemistry C, 2019, 123(23), pp.14126-14131. This document is the unedited author's version of a Submitted Work that was subsequently accepted for publication in The Journal of Physical Chemistry C, copyright (c) American Chemical Society after peer review. To access the final edited and published work, see http://dx.doi.org/10.1021/acs.jpcc.8b12556
URI: http://hdl.handle.net/10119/16057
Material Type: author
Appears in Collections:b10-1. 雑誌掲載論文 (Journal Articles)

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