Do Composite Single-Walled Nanotubes Have Enhanced Capability for Lithium Storage?

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• 作者：Zhen Zhou ; ; Jijun Zhao ; Xueping Gao ; Zhongfang Chen ; Jie Yan ; Paul von Ragué ; Schleyer ; and Masahiko Morinaga
• 刊名：Chemistry of Materials
• 出版年：2005
• 出版时间：March 8, 2005
• 年：2005
• 卷：17
• 期：5
• 页码：992 - 1000
• 全文大小：770K
• 年卷期：v.17,no.5(March 8, 2005)
• ISSN：1520-5002

文摘

The lithium adsorption energies of C, BC₃, BC₂N, and BN single-walled nanotubes and the electronicstructures of the lithium-intercalated nanotubes products were computed using density functional methods.Due to the strong propensity of boron to accept electrons from lithium energetically, the electron-deficientBC₃ nanotubes, both zigzag and armchair, adsorb lithium very favorably. Electron-sufficient BN nanotubeswith partial ionic bonding, in contrast, adsorb lithium poorly. In addition, the wide band gap and lowelectrical conductivity of BN nanotubes make them unsuitable for Li ion battery applications. Hence, Liadsorption depends critically on the electronic structure of composite nanotubes. Also, our study of lithiumdiffusion in C and BC₃ nanotubes revealed that high energy barriers preclude Li passage through thesidewalls of perfect BC₃ nanotubes. However, the penetration barriers for C nanotubes are twice as large.Model studies also show that it is possible that dilithium can be adsorbed favorably on the exterior ofcarbon nanotubes, while the BC₃ tubes can adsorb lithium atoms both inside and outside. The presentcomputations suggest that BC₃ nanotubes are promising candidates for Li intercalation materials suitablefor battery applications.