氮化硼纳米管气敏特性的理论研究

采用密度泛函理论计算研究了氮化硼纳米管及碳掺杂氮化硼纳米管对CH4, CO2, H2, H2O, N2, NH3, NO2, O2, F2等十余种气体小分子的气敏特性. 研究结果表明: 氮化硼纳米管对CH4, CO2, H2, H2O, N2, NH3等气体分子不敏感, 而对O2, NO2, F2等气体分子比较敏感. 虽然碳掺杂氮化硼纳米管可以明显地改变其表面的化学反应活性, 增强了气体分子与氮化硼纳米管之间的相互作用, 但是并不能明显地改变其对所研究气体分子的敏感性.

Theoretical Study on Gas Sensing Properties of Boron Nitride Nanotubes

The gas sensing properties of boron nitride nanotubes (BNNT) and C-doped BNNT for some small gas molecules, such as CH4, CO2, H2, H2O, N2, NH3, NO2, O2, F2, and so on, have been investigated by using the density functional theory calculations, showing that BNNT can present a low sensitivity to the gaseous CH4, CO2, H2, H2O, N2 and NH3 molecules and a high sensitivity to the gaseous O2, NO2 and F2 molecules. The electronic structures of BNNT and C-doped BNNT present dramatic changes after the adsorption of O2, NO2 and F2 molecules. Although C-doped BNNT can improve the interaction between the gas molecules and the BNNT, the sensitivity of C-doped BNNT can not be changed, compared with that of the pristine BNNT. So BNNT and C-doped BNNT would be promising candidates for serving as effective sensors to detect the presence of O2, NO2 and F2 molecules.