Acta Chimica Sinica ›› 2007, Vol. 65 ›› Issue (2): 107-110. Previous Articles     Next Articles

Original Articles

硼氮掺杂的碳纳米管对硫化氢气敏性能的理论研究

王若曦1,2, 张冬菊1, 武剑1, 刘成卜*,1   

  1. (1山东大学理论化学研究所 济南 250100)
    (2山东警察学院刑事科技系 济南 250014)
  • 收稿日期:2006-04-14 修回日期:2006-07-07 出版日期:2007-01-28 发布日期:2007-01-28
  • 通讯作者: 刘成卜

Theoretical Study on the Sensing Properties of the Boron and Nitrogen Doped Carbon Nanotubes for Hydrogen Sulfide

WANG Ruo-Xi1,2; ZHANG Dong-Ju1; WU Jian1; LIU Cheng-Bu*,1   

  1. (1 Institute of Theoretical Chemistry, Shandong University, Jinan 250100)
    (2 Criminal Technological Department, Shandong Police College, Jinan 250014)
  • Received:2006-04-14 Revised:2006-07-07 Online:2007-01-28 Published:2007-01-28
  • Contact: LIU Cheng-Bu

The intrinsic and B atom, N atom and BN atoms doped (8, 0) single-walled carbon nanotubes (SWCNTs), as sensors to detect hydrogen sulfide, have been investigated using density functional theory (DFT). The calculated results show that the B-doped SWCNTs present high sensitivity to the gaseous hydrogen sulfide molecule, and their geometric structures and electronic properties present dramatic changes after the adsorption of H2S molecule, compared with the intrinsic SWCNTs. While N-doped SWCNTs and BN-doped SWCNTs can not improve the sensing performance of the SWCNTs to H2S molecule. So it is suggested that B-doped SWCNTs would be promising candidates for serving as effective sensors to detect the presence of H2S molecules.

Key words: single-walled carbon nanotubes, hydrogen sulfide, doping, gas sensor, density functional theory