Jackowska, R; Courtier, N E; Chen, Y; Planden, B; Howey, D; Lopez, C; Spathara, D; Kendrick, E (2026) Transport limitations in single-crystal NCM cathode electrodes. Journal of Power Sources, 663. 238881 ISSN 03787753

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Abstract

Single-crystal LiNi1−y−zCozMnyO2 (SC-NCM) materials are emerging as promising alternatives to polycrystalline NCMs by addressing intergranular cracking and suppressing structural degradation associated with phase transitions. However, their inherently large particle size and anisotropic morphology lead to sluggish solid-state lithium-ion transport, resulting in diffusion limitations during electrochemical cycling. To optimise SC-NCM electrodes for enhanced energy and power performance, a comprehensive understanding of how electrode level parameters, such as thickness, porosity, and active material volume fraction, influence transport properties is necessary. In this study, commercial-grade SC-NCM electrodes with areal capacities of 2 and 4mAh cm−2 were examined using a suite of electrochemical and physicochemical techniques. Electronic, kinetic, and ionic transport limitations were identified in the 4mAh cm−2 electrode designed for high-energy applications.
Experimental data were used to parameterise and validate a physics-based half-cell model in PyBaMM, which was subsequently employed in PyBOP for numerical optimisation. By tuning key design parameters, including electrode thickness and active material volume fraction, the optimised design is predicted to deliver a 23% increase in areal 1C-discharge capacity (reaching 4.07 mAh cm−2). This integrated approach combining modelling and experimental validation provides a pathway for optimisation of SC-NCM electrode architectures to improve energy and power metrics in lithium-ion batteries.

Item Type:	Article
Keywords:	NCM, Single crystal, Parameterisation, Battery modelling, Digital twin, Optimisation
Subjects:	Advanced Materials > Electrochemistry
Divisions:	Electromagnetic & Electrochemical Technologies
Identification number/DOI:	10.1016/j.jpowsour.2025.238881
Last Modified:	09 Jun 2026 13:31
URI:	https://eprintspublications.npl.co.uk/id/eprint/10427