Publication:
Mechanism of Li nucleation at graphite anodes and mitigation strategies

cris.customurl 14287
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cris.virtual.department #PLACEHOLDER_PARENT_METADATA_VALUE#
cris.virtual.department #PLACEHOLDER_PARENT_METADATA_VALUE#
cris.virtual.department Computational Material Design
cris.virtual.department #PLACEHOLDER_PARENT_METADATA_VALUE#
cris.virtual.department #PLACEHOLDER_PARENT_METADATA_VALUE#
cris.virtual.departmentbrowse Computational Material Design
cris.virtual.departmentbrowse Computational Material Design
cris.virtual.departmentbrowse Computational Material Design
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cris.virtualsource.department #PLACEHOLDER_PARENT_METADATA_VALUE#
cris.virtualsource.department #PLACEHOLDER_PARENT_METADATA_VALUE#
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cris.virtualsource.department 67c46f9c-f28e-4993-a60e-5d083a4fb05c
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dc.contributor.author Peng, Chao
dc.contributor.author Bhandari, Arihant
dc.contributor.author Dziedzic, Jacek
dc.contributor.author Owen, John R.
dc.contributor.author Skylaris, Chris-Kriton
dc.contributor.author Kramer, Denis
dc.date.issued 2021-07-20
dc.description.abstract Lithium metal plating is a critical safety issue in Li-ion cells with graphite anodes, and contributes significantly to ageing, drastically limiting the lifetime and inducing capacity loss. Nonetheless, the nucleation mechanism of metallic Li on graphite anodes is still poorly understood. But in-depth understanding is needed to rationally design mitigation measures. In this work, we conducted First-Principles studies to elucidate the Li nucleation mechanism on graphite surfaces. These large-scale density-functional-theory (DFT) calculations indicate that nano-particulate Li forms much more readily than classical nucleation theory predicts. Further, our calculations indicate a crucial role of topological surface states near the zigzag edge, lowering the nucleation barrier by a further 1.32 eV relative to nucleation on the basal plane. Li nucleation, therefore, is likely to initiate at or near the zigzag edges of graphitic particles. Finally, we suggest that chemical doping with a view to reducing the effect of the topological surface states might be a potential mitigation strategy to increase nucleation barriers and reduce the propensity to plate Li near the zigzag edge.
dc.description.version NA
dc.identifier.doi 10.1039/D1TA03447B
dc.identifier.issn 2050-7488
dc.identifier.uri https://openhsu.ub.hsu-hh.de/handle/10.24405/14287
dc.language.iso en
dc.publisher Royal Society of Chemistry
dc.relation.journal Journal of materials chemistry A
dc.relation.orgunit Computational Material Design
dc.rights.accessRights metadata only access
dc.title Mechanism of Li nucleation at graphite anodes and mitigation strategies
dc.type Research article
dcterms.bibliographicCitation.originalpublisherplace London [u.a.]
dspace.entity.type Publication
hsu.peerReviewed
hsu.uniBibliography
oaire.citation.endPage 16804
oaire.citation.issue 31
oaire.citation.startPage 16798
oaire.citation.volume 9
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