Details

Autor(en) / Beteiligte

• Shao, Xiji
• Li, Detian
• Cai, Jianqiu
• Luo, Haijun
• Dong, Changkun

Titel

First-principles study of structural and work function properties for nitrogen-doped single-walled carbon nanotubes

Ist Teil von

• Applied surface science, 2016-04, Vol.368, p.477-482

Ort / Verlag

Elsevier B.V

Erscheinungsjahr

2016

Quelle

Alma/SFX Local Collection

Beschreibungen/Notizen

• •Substitutional nitrogen atom doping in capped (5, 5) SWNT is investigated.•Serious defects appear from breaks of CN bonds with N contents of above 23.3at.%.•Work function drops after N doping and may reach 4.1eV. The structural and electronic properties of the capped (5, 5) single-walled carbon nanotube (SWNT), including the structural stability, the work function, and the charge transfer performance, are investigated for the substitutional nitrogen atom doping under different concentrations by first-principles density functional theory. The geometrical structure keeps almost intact with single or two N atom doping, while CN bonds may break up with serious defects for N concentrations of 23.3at.% and above. The SWNT remains metallic and the work function drops after doping due to the upward shift of Fermi level, leading to the increase of the electrical conductivity. N doping enhances the oxygen reduction activity stronger than N adsorption because of higher charge transfers.