First-principles study of lithium absorption in boron- or silicon-doped single-walled carbon nanotubes
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.
Carbon nanotubes Doped carbons Adsorption properties Electronic structure
Ya-wen WANG Shou-gang CHEN Lan Li Yan-sheng YIN
Institute of Materials Science and Engineering, Ocean University of China, Qingdao, China
国际会议
青岛
英文
613-616
2009-10-09（万方平台首次上网日期，不代表论文的发表时间）