Path ahead: Tackling the Challenge of Computationally Estimating Lithium Diffusion in Cathode Materials

Laura Bonometti, Loredana E. Daga, Riccardo Rocca, Naiara L. Marana, Silvia Casassa, Maddalena D’Amore, Kari Laasonen, Martin Petit, Fabrizio Silveri, Mauro F. Sgroi, Anna M. Ferrari, Lorenzo Maschio*

*Corresponding author for this work

Research output: Contribution to journalArticleScientificpeer-review

1 Citation (Scopus)

Abstract

In the roadmap toward designing new and improved materials for Lithium ion batteries, the ability to estimate the diffusion coefficient of Li atoms in electrodes, and eventually solid-state electrolytes, is key. Nevertheless, as of today, accurate prediction through computational tools remains challenging. Its experimental measurement does not appear to be much easier. In this work, we devise a computational protocol for the determination of the Li-migration energy barrier and diffusion coefficient, focusing on a common cathode material such as LiNiO2, which represents a prototype of the widely adopted NMC (LiNi1-x-yMnxCoyO2) class of materials. Different methodologies are exploited, combining ab initio metadynamics, path sampling, and density functional theory. Furthermore, we propose a novel, fast, and simple 1D approximation for the estimation of the effective frequency. The outlined computational protocol aims to be generally applicable to Lithium diffusion in other materials and components for batteries, including anodes and solid electrolytes.

Original languageEnglish
Pages (from-to)11979-11988
Number of pages10
JournalJournal of Physical Chemistry C
Volume128
Issue number29
DOIs
Publication statusPublished - 25 Jul 2024
MoE publication typeA1 Journal article-refereed

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