Kinetic Stability of Bulk LiNiO₂ and Surface Degradation by Oxygen Evolution in LiNiO₂-Based Cathode Materials

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dc.contributor.authorKong, Fantai
dc.contributor.authorLiang, Chaoping
dc.contributor.authorWang, Luhua
dc.contributor.authorZheng, Yongping
dc.contributor.authorPerananthan, Sahila
dc.contributor.authorLongo, Roberto C.
dc.contributor.authorFerraris, John P.
dc.contributor.authorKim, Moon J.
dc.contributor.authorCho, Kyeongjae
dc.contributor.utdAuthorKong, Fantai
dc.contributor.utdAuthorLiang, Chaoping
dc.contributor.utdAuthorWang, Luhua
dc.contributor.utdAuthorZheng, Yongping
dc.contributor.utdAuthorPerananthan, Sahila
dc.contributor.utdAuthorLongo, Roberto C.
dc.contributor.utdAuthorFerraris, John P.
dc.contributor.utdAuthorKim, Moon J.
dc.contributor.utdAuthorCho, Kyeongjae
dc.date.accessioned2020-10-01T21:18:49Z
dc.date.available2020-10-01T21:18:49Z
dc.date.issued2018-11-02
dc.descriptionDue to copyright restrictions and/or publisher's policy full text access from Treasures at UT Dallas is limited to current UTD affiliates (use the provided Link to Article).
dc.description.abstractCapacity degradation by phase changes and oxygen evolution has been the largest obstacle for the ultimate commercialization of high-capacity LiNiO₂-based cathode materials. The ultimate thermodynamic and kinetic reasons of these limitations are not yet systematically studied, and the fundamental mechanisms are still poorly understood. In this work, both phenomena are studied by density functional theory simulations and validation experiments. It is found that during delithiation of LiNiO₂, decreased oxygen reduction induces a strong thermodynamic driving force for oxygen evolution in bulk. However, oxygen evolution is kinetically prohibited in the bulk phase due to a large oxygen migration kinetic barrier (2.4 eV). In contrast, surface regions provide a larger space for oxygen migration leading to facile oxygen evolution. These theoretical results are validated by experimental studies, and the kinetic stability of bulk LiNiO₂ is clearly confirmed. Based on these findings, a rational design strategy for protective surface coating is proposed.
dc.description.departmentErik Jonsson School of Engineering and Computer Science
dc.description.departmentSchool of Natural Sciences and Mathematics
dc.description.sponsorshipInternational Energy Joint R&D Program (No. 20168510011350) of the Korea Institute of Energy Technology Evaluation and Planning (KETEP) grant funded by the Ministry of Knowledge Economy, Korean government. This work was also supported by the L&F Co.'s World Class 300 Project of the Korea Institute of Advancement of Technology (KIAT) funded by the Ministry of Trade, Industry and Energy (No. S2483103).
dc.identifier.issn1614-6832
dc.identifier.issue2
dc.identifier.urihttps://hdl.handle.net/10735.1/8971
dc.identifier.urihttps://dx.doi.org/10.1002/aenm.201802586
dc.identifier.volume9
dc.language.isoen
dc.publisherWiley-VCH Verlag Gmbh
dc.rights©2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
dc.source.journalAdvanced Energy Materials
dc.subjectLithium ion batteries
dc.subjectNickel
dc.subjectNickel oxide
dc.subjectMolecular dynamics
dc.subjectLithium
dc.titleKinetic Stability of Bulk LiNiO₂ and Surface Degradation by Oxygen Evolution in LiNiO₂-Based Cathode Materialsen_US
dc.type.genrearticle

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Kim, Moon J.