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dc.contributor.authorLiu, Yuanyue
Wang, Y. Morris
Yakobson, Boris I.
Wood, Brandon C.
dc.date.accessioned 2014-08-08T17:24:33Z
dc.date.available 2014-08-08T17:24:33Z
dc.date.issued 2014
dc.identifier.citation Liu, Yuanyue, Wang, Y. Morris, Yakobson, Boris I., et al.. "Assessing Carbon-Based Anodes for Lithium-Ion Batteries: A Universal Description of Charge-Transfer Binding." Physical Review Letters, 113, (2014) American Physical Society: 28304. http://dx.doi.org/10.1103/PhysRevLett.113.028304.
dc.identifier.urihttps://hdl.handle.net/1911/76495
dc.description.abstract Many 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.
dc.language.iso eng
dc.publisher American Physical Society
dc.rights Article 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.
dc.title Assessing Carbon-Based Anodes for Lithium-Ion Batteries: A Universal Description of Charge-Transfer Binding
dc.type Journal article
dc.contributor.funder U.S. Department of Energy
dc.citation.journalTitle Physical Review Letters
dc.contributor.org Smalley Institute for Nanoscale Science and Technology
dc.citation.volumeNumber 113
dc.type.dcmi Text
dc.identifier.doihttp://dx.doi.org/10.1103/PhysRevLett.113.028304
dc.identifier.pmid 25062244
dc.identifier.grantID DE-AC52-07NA27344 (U.S. Department of Energy)
dc.type.publication publisher version
dc.citation.firstpage 28304


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