Issue 1, 2024

A rapid lithium-ion cathode discovery pipeline and its exemplary application

Abstract

As Li-metal anodes become more readily available, next-gen Li-ion battery cathodes are no longer required to contain Li in their as-synthesized state, vastly expanding the materials search space. In order to identify potential cathode materials that do not necessarily contain Li in their native state, we here develop a computational screening pipeline for rapid cathode discovery. This pipeline operates on any database of inorganic materials without a priori information on Li sites and performs screening based on computed voltage, capacity from sequential insertions of Li ions and most importantly, mobility built upon the graph-based migration network obtained through site connectivity. A preliminary application of the pipeline was carried out on a subset of the materials project database, and one particular polymorph of MnP2O7 is shown here as an example of a new candidate compound which completed the pipeline and was selected for further, detailed analysis. The compound is shown to present a 2D ion migration topology, consisting of two separate intercalation pathways where the corresponding energy landscapes are calculated with the nudged-elastic band formalism. Acceptable energy barriers are found in the dilute (highly charged) limit, however the material is expected to exhibit slower kinetics in the vacancy (highly discharged) limit.

Graphical abstract: A rapid lithium-ion cathode discovery pipeline and its exemplary application

Supplementary files

Article information

Article type
Paper
Submitted
14 Aug. 2023
Accepted
05 Nov. 2023
First published
10 Nov. 2023
This article is Open Access
Creative Commons BY license

Energy Adv., 2024,3, 255-262

A rapid lithium-ion cathode discovery pipeline and its exemplary application

H. H. Li, J. Shen and K. A. Persson, Energy Adv., 2024, 3, 255 DOI: 10.1039/D3YA00397C

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