First-Principles Study of Lithium Absorption in Boron- or Silicon-Doped Single-Walled Carbon Nanotubes

Abstract:

The lithium absorption energies and electronic structures of boron- or silicon-doped single-walled carbon nanotubes (SWCNT) were investigated using first-principles calculations based on the density-functional theory. As B and Si doping carbon nanotubes, the lithium atom adsorption energies decrease. The effects of B and Si doping are different on the lithium atomic adsorption. B-doping forms an electron-deficient structure in SWCNT. While the Si-doping forms a highly reactive center. The calculations suggest that boron- and silicon-doping in SWCNT will improve Li absorption performance.

• Periodical: Advanced Materials Research (Volumes 79-82)
• Pages: 613-616
• DOI: https://doi.org/10.4028/www.scientific.net/AMR.79-82.613
• Online since: August 2009
• Authors: Ya Wen Wang, Shou Gang Chen, Lan Li, Yan Sheng Yin
• Keywords: Adsorption Property, Carbon Nanotube (CN), Doped Carbon, Electronic Structure

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