| 硼氮掺杂的碳纳米管对硫化氢气敏性能的理论研究 |
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| 引用本文： | 王若曦,张冬菊,武剑,刘成卜. 硼氮掺杂的碳纳米管对硫化氢气敏性能的理论研究[J]. 化学学报, 2007, 65(2): 107-110 |
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| 作者姓名： | 王若曦 张冬菊 武剑 刘成卜 |
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| 作者单位： | 山东大学理论化学研究所,济南,250100;山东警察学院刑事科技系,济南,250014;山东大学理论化学研究所,济南,250100 |
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| 基金项目： | 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. |
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| 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.
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| 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 |
| 收稿时间： | 2006-04-14 |
| 修稿时间： | 2006-04-142006-09-14 |
Theoretical Study on the Sensing Properties of the Boron and Nitrogen Doped Carbon Nanotubes for Hydrogen Sulfide |
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| WANG Ruo-Xi,ZHANG Dong-Ju,WU Jian,LIU Cheng-Bu. Theoretical Study on the Sensing Properties of the Boron and Nitrogen Doped Carbon Nanotubes for Hydrogen Sulfide[J]. Acta Chimica Sinica, 2007, 65(2): 107-110 |
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| Authors: | WANG Ruo-Xi ZHANG Dong-Ju WU Jian LIU Cheng-Bu |
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| Affiliation: | (1 Institute of Theoretical Chemistry, Shandong University, Jinan 250100)(2 Criminal Technological Department, Shandong Police College, Jinan 250014) |
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| Abstract: | 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 hy- drogen 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. |
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| Keywords: | single-walled carbon nanotubes hydrogen sulfide doping gas sensor density functional theory |
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