Probing the Structure-Performance Relationship of Lithium-Ion Battery Cathodes Using Pore-Networks Extracted from Three-Phase Tomograms

dc.affiliation.dptoUC3M. Departamento de Ingeniería Térmica y de Fluidoses
dc.affiliation.grupoinvUC3M. Grupo de Investigación: Mecánica de Fluidoses
dc.contributor.authorKhan, Zohaib Atiq
dc.contributor.authorGarcía-Salaberri, Pablo A.
dc.contributor.authorHeenan, Thomas M. M.
dc.contributor.authorJervis, Rhodri
dc.contributor.authorShearing, Paul R.
dc.contributor.authorBrett, Dan J. L.
dc.contributor.authorElkamel, Ali
dc.contributor.authorGostick, Jeff T.
dc.description.abstractPore-scale simulations of Li-ion battery electrodes were conducted using both pore-network modeling and direct numerical simulation. Ternary tomographic images of NMC811 cathodes were obtained and used to create the pore-scale computational domains. A novel network extraction method was developed to manage the extraction of N-phase networks which was used to extract all three phases of NMC-811 electrode along with their interconnections Pore network results compared favorably with direct numerical simulations (DNS) in terms of effective transport properties of each phase but were obtained in significantly less time. Simulations were then conducted with combined diffusion-reaction to simulate the limiting current behavior. It was found that when considering only ion and electron transport, the electrode structure could support current densities about 300 times higher than experimentally observed values. Additional case studies were conducted to illustrate the necessity of ternary images which allow separate consideration of carbon binder domain and active material. The results showed a 24.4% decrease in current density when the carbon binder was treated as a separate phase compared to lumping the CBD and active material into a single phase. The impact of nanoporosity in the carbon binder phase was also explored and found to enhance the reaction rate by 16.8% compared to solid binder. In addition, the developed technique used 58 times larger domain volume than DNS which opens up the possibility of modelling much larger tomographic data sets, enabling representative areas of typically inhomogeneous battery electrodes to be modelled accurately, and proposes a solution to the conflicting needs of high-resolution imaging and large volumes for image-based modelling. For the first time, three-phase pore network modelling of battery electrodes has been demonstrated and evaluated, opening the path towards a new modelling framework for lithium ion
dc.description.sponsorshipThe described here was financially supported by the University of Engineering and Technology Lahore, Pakistan as well as the Natural Science and Engineering Research Council (NSERC) of Canada and in the UK by the Faraday Institution (EP/R042012/1 and EP/R042063/1). Pablo A. García-Salaberri thanks the support from the STFC Early Career Award (ST/R006873/1) during his stay at the Electrochemical Innovation Laben
dc.identifier.bibliographicCitationKhan, Z. A., Salaberri, P. A. G., Shearing, P. R., Jervis, R., Shearing, P. R., Brett, D. J. L., Elkamel, A., & Gostick, J. T. (2020). Probing the structure-performance relationship of lithium-ion battery cathodes using pore-networks extracted from three-phase tomograms. Journal of The Electrochemical Society, 167(4)en
dc.identifier.issn1945-7111 (online)en
dc.identifier.publicationissue4, 040528es
dc.identifier.publicationtitleJOURNAL OF THE ELECTROCHEMICAL SOCIETYen
dc.publisherIOP Publishing Limiteden
dc.rights© 2020 The Author(s). Published on behalf of The Electrochemical Society by IOP Publishing Limited.en
dc.rightsThis is an open access article distributed under the terms of the Creative Commons Attribution 4.0 License (CC BY), which permits unrestricted reuse of the work in any medium, provided the original work is properly cited.en
dc.rightsAtribución 3.0 España*
dc.rights.accessRightsopen accessen
dc.subject.ecienciaIngeniería Industriales
dc.subject.ecienciaIngeniería Mecánicaes
dc.titleProbing the Structure-Performance Relationship of Lithium-Ion Battery Cathodes Using Pore-Networks Extracted from Three-Phase Tomogramsen
dc.typeresearch article*
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