硼氮掺杂的碳纳米管对硫化氢气敏性能的理论研究  

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

作　　者：王若曦[1] 张冬菊[1] 武剑[1] 刘成卜[1] 

机构地区：[1]山东大学理论化学研究所

出　　处：《化学学报》2007年第2期107-110,共4页Acta Chimica Sinica

基　　金：国家重点基础研究发展计划(973计划)(No.2004CB719902);国家自然科学基金(Nos.20373033;20473047;20503014)资助项目.

摘　　要：应用密度泛函理论研究了纯(8,0)单壁碳纳米管(SWCNT)和B原子、N原子以及BN原子对掺杂的(8,0)SWCNTs对硫化氢气体分子的传感性质.计算结果表明,与纯碳纳米管相比,B原子掺杂的SWCNT显示了对H2S分子的敏感性,其几何结构和电子性质在吸附H2S分子后发生了显著变化;而N原子和BN原子对的掺杂没有改善SWCNT对H2S分子的吸附性能,因此我们建议B原子掺杂的SWCNT作为检测H2S分子的新型气相传感器.The intrinsic and B atom, N atom and BN atoms doped （8, 0） single-waUed carbon nanotubes （SWCNTs）, as sensors to detect hydrogen sulfide, have been investigated using density functional theory （DFr）. 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 HES molecules.

关 键 词：单壁碳纳米管 硫化氢 掺杂 气相传感器 密度泛函理论 

分 类 号：O613.71[理学—无机化学]