A first-principles study of lithium absorption in boron- or nitrogen-doped single-walled carbon nanotubes Original Research Article

The lithium absorption energies and electronic structures of boron- or nitrogen-doped single-walled carbon nanotubes (SWCNT) were investigated using first-principles calculations. B-doping decreases lithium absorption energy dramatically both at inner and outer sites. B-doping forms an electron-deficient structure in SWCNT, which can stabilize the Li absorption on the tube walls; however, N-doping forms an electron-rich structure, and will hinder the Li absorption in SWCNT. The calculations suggest that B-doping in SWCNT will improve its Li absorption performance.