Assessing Carbon-Based Anodes for Lithium-Ion Batteries: A Universal Description of Charge-Transfer Binding

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dc.citation.firstpage28304en_US
dc.citation.journalTitlePhysical Review Lettersen_US
dc.citation.volumeNumber113en_US
dc.contributor.authorLiu, Yuanyueen_US
dc.contributor.authorWang, Y. Morrisen_US
dc.contributor.authorYakobson, Boris I.en_US
dc.contributor.authorWood, Brandon C.en_US
dc.contributor.orgSmalley Institute for Nanoscale Science and Technologyen_US
dc.date.accessioned2014-08-08T17:24:33Zen_US
dc.date.available2014-08-08T17:24:33Zen_US
dc.date.issued2014en_US
dc.description.abstractMany key performance characteristics of carbon-based lithium-ion battery anodes are largely determined by the strength of binding between lithium (Li) and sp2 carbon (C), which can vary significantly with subtle changes in substrate structure, chemistry, and morphology. Here, we use density functional theory calculations to investigate the interactions of Li with a wide variety of sp2 C substrates, including pristine, defective, and strained graphene, planar C clusters, nanotubes, C edges, and multilayer stacks. In almost all cases, we find a universal linear relation between the Li-C binding energy and the work required to fill previously unoccupied electronic states within the substrate. This suggests that Li capacity is predominantly determined by two key factors?namely, intrinsic quantum capacitance limitations and the absolute placement of the Fermi level. This simple descriptor allows for straightforward prediction of the Li-C binding energy and related battery characteristics in candidate C materials based solely on the substrate electronic structure. It further suggests specific guidelines for designing more effective C-based anodes. The method should be broadly applicable to charge-transfer adsorption on planar substrates, and provides a phenomenological connection to established principles in supercapacitor and catalyst design.en_US
dc.identifier.citationLiu, Yuanyue, Wang, Y. Morris, Yakobson, Boris I., et al.. "Assessing Carbon-Based Anodes for Lithium-Ion Batteries: A Universal Description of Charge-Transfer Binding." <i>Physical Review Letters,</i> 113, (2014) American Physical Society: 28304. http://dx.doi.org/10.1103/PhysRevLett.113.028304.en_US
dc.identifier.doihttp://dx.doi.org/10.1103/PhysRevLett.113.028304en_US
dc.identifier.urihttps://hdl.handle.net/1911/76495en_US
dc.language.isoengen_US
dc.publisherAmerican Physical Societyen_US
dc.rightsArticle is made available in accordance with the publisher's policy and may be subject to US copyright law. Please refer to the publisher's site for terms of use.en_US
dc.titleAssessing Carbon-Based Anodes for Lithium-Ion Batteries: A Universal Description of Charge-Transfer Bindingen_US
dc.typeJournal articleen_US
dc.type.dcmiTexten_US
dc.type.publicationpublisher versionen_US
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