Ab initio thermodynamic optimization of Ni-rich Ni–Co–Mn oxide cathode coatings

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dc.contributor.authorLiu, Ben_AU
dc.contributor.authorLiu, JHen_AU
dc.contributor.authorYang, Jen_AU
dc.contributor.authorWang, Den_AU
dc.contributor.authorYe, CCen_AU
dc.contributor.authorWang, DYen_AU
dc.contributor.authorAvdeev, Men_AU
dc.contributor.authorShi, Sen_AU
dc.contributor.authorYang, JHen_AU
dc.contributor.authorZhang, WQen_AU
dc.date.accessioned2021-07-16T01:31:05Zen_AU
dc.date.available2021-07-16T01:31:05Zen_AU
dc.date.issued2020-02-29en_AU
dc.date.statistics2021-07-06en_AU
dc.description.abstractThe effectiveness of surface coatings in improving the stability and cycling performance of cathodes has been demonstrated since they are first proposed in the 1990's. However, the progress since then is made mostly using the trial-and-error method. Herein, an automated electrochemical-chemical stability design scheme based on first-principles thermodynamics calculations of reaction models is presented to optimize coatings for Ni-rich nickel–cobalt–manganese oxide (NCM) cathodes. Given that the coating must possess a wider electrochemical window than the cathode without the occurrence of Li-ion redistribution at the cathode/coating interface, the reaction energies of both lithium insertion/extraction and decomposition process associated with the coating are used as one of the two screening criteria. As the coating is also required to be chemically stable in Li residues and hydrofluoric-acid containing liquid environment, the positive reaction energy achieved by adjusting molar ratio of the components is used as another criterion. Using these two screening criteria, we demonstrate that lithium-containing metal phosphates, rather than previously suggested Li-containing metal oxides, are the optimal coatings for Ni-rich NCM cathodes, which is confirmed experimentally. The proposed approach is general and can be used to find optimal coating materials for any other cathodes. © 2020 Elsevier B.V.en_AU
dc.identifier.articlenumber227693en_AU
dc.identifier.citationLiu, B., Liu, J., Yang, J., Wang, D., Ye, C., Wang, D., Avdeev, M., Shi, S., Yang, J., & Zhang, W. (2020). Ab initio thermodynamic optimization of Ni-rich Ni–Co–Mn oxide cathode coatings. Journal of Power Sources, 450, 227693, doi:10.1016/j.jpowsour.2019.227693en_AU
dc.identifier.issn0378-7753en_AU
dc.identifier.journaltitleJournal of Power Sourcesen_AU
dc.identifier.urihttps://doi.org/10.1016/j.jpowsour.2019.227693en_AU
dc.identifier.urihttps://apo.ansto.gov.au/dspace/handle/10238/11071en_AU
dc.identifier.volume450en_AU
dc.language.isoenen_AU
dc.publisherElsevieren_AU
dc.subjectLithiumen_AU
dc.subjectCathodesen_AU
dc.subjectSurface coatingen_AU
dc.subjectThermodynamicsen_AU
dc.subjectManganese oxidesen_AU
dc.subjectElectrochemistryen_AU
dc.titleAb initio thermodynamic optimization of Ni-rich Ni–Co–Mn oxide cathode coatingsen_AU
dc.typeJournal Articleen_AU
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