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Reduced Li diffusion barriers in composite BC3nanotubes

Authors
Journal
Chemical Physics Letters
0009-2614
Publisher
Elsevier
Publication Date
Volume
415
Identifiers
DOI: 10.1016/j.cplett.2005.09.024
Disciplines
  • Mathematics

Abstract

Abstract Facile diffusion of lithium ions in carbon nanotubes is crucial for their development as anode materials of Li ion batteries. All-electron density functional theory computations show that very high energy barriers have to be overcome when Li penetration from exohedral to endohedral sites through the perfect sidewalls of pure C and composite BC 3 nanotubes. However, these barriers are reduced substantially when topological defects (seven-, eight-, and especially nine-membered rings) are present, and the effect for composite BC 3 nanotubes is more significant. This suggests efficient approaches to achieve higher diffusion rates and greater Li storage capacity in nanotube-based lithium ion batteries.

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