碳掺杂氮化硼纳米管吸附气体小分子的DFT计算

耿继国; 王宽

doi:10.11889/j.0253-3219.2016.hjs.39.050501

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碳掺杂氮化硼纳米管吸附气体小分子的DFT计算

更新时间：2021-05-25

- 碳掺杂氮化硼纳米管吸附气体小分子的DFT计算
- DFT calculations on the adsorption of small gas molecules onto C-doped boron nitride nanotubes
- 核技术 2016年39卷第5期文章编号：050501
- 作者机构：
  
  1.北京工业大学固体微结构与性能研究所北京 100124;
  2.泰山学院物理与电子工程学院泰安 271021
- 作者简介：
  
  耿继国,男,1979年出生,2002年毕业于聊城大学,现为博士研究生,研究方向为功能纳米材料的理论计算
- 基金信息：
- DOI：10.11889/j.0253-3219.2016.hjs.39.050501
  中图分类号： TL11
- 收稿日期：2016-02-22，
  
  录用日期：2016-03-19，
  
  纸质出版日期：2016-01-25
- 稿件说明：
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耿继国, 王宽. 碳掺杂氮化硼纳米管吸附气体小分子的DFT计算[J]. 核技术, 2016,39(5):050501

Jiguo GENG, Kuan WANG. DFT calculations on the adsorption of small gas molecules onto C-doped boron nitride nanotubes[J]. Nuclear techniques, 2016, 39(5): 050501
耿继国, 王宽. 碳掺杂氮化硼纳米管吸附气体小分子的DFT计算[J]. 核技术, 2016,39(5):050501 DOI： 10.11889/j.0253-3219.2016.hjs.39.050501.

Jiguo GENG, Kuan WANG. DFT calculations on the adsorption of small gas molecules onto C-doped boron nitride nanotubes[J]. Nuclear techniques, 2016, 39(5): 050501 DOI： 10.11889/j.0253-3219.2016.hjs.39.050501.

摘要

采用密度泛函理论研究了氮化硼纳米管(Boron nitride nanotubes

BNNTs)及碳掺杂氮化硼纳米管对O

、NO

、F

气体小分子的气敏特性。计算了三种气体小分子吸附在氮化硼纳米管及碳掺杂氮化硼纳米管表面不同位置时的吸附能、相互作用距离

同时还计算得到了气体分子分别吸附在碳掺杂BNNTs不同位置时的电子态密度。研究结果表明

氮化硼纳米管对O

、NO

、F

气体分子比较敏感

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

增强气体分子与氮化硼纳米管之间的相互作用。

Abstract

Background:

Chemical sensors that work as electronic noses have attracted extensive attention

yet research about sensor application of C-doped boron nitride nanotubes is still rare.

Purpose:

In order to realize the gas sensing properties of boron nitride nanotubes(BNNTs) and C-doped BNNTs for some small gas molecules

such as NO

and F

we calculated the adsorption property of those gas molecules.

Methods:

The gas sensing properties of C-doped BNNTs for some small gas molecules have been investigated by using the density functional theory.

Results:

The interaction distance between gas molecule and BNNT and adsorption energy of gas molecule on the BNNTs and the C-doped BNNTs are obtained by density functional theory(DFT) calculation. We also calculated the electron densities of states for an O

molecule or a NO

molecule or a F

molecule to adsorb on the different positions of C-doped BNNTs.

Conclusion:

The calculated results show that BNNTs present high sensitivity to the gaseous NO

and F

molecules. The chemical reactivity of BNNTs has been changed by carbon molecules

and C

-doped BNNTs can improve the interaction between the gas molecules and the BNNTs.

关键词

Keywords

references

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