Gas sensitivity simulation study on hydroxyl-modified carbon nanotubes gas sensor

FANG Jia-hua; TAN Qiu-lin; LIU Wen-yi; LI Chao

doi:10.13873/J.1000-9787(2015)08-0057-04

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Gas sensitivity simulation study on hydroxyl-modified carbon nanotubes gas sensor

更新时间：2025-09-11

- Gas sensitivity simulation study on hydroxyl-modified carbon nanotubes gas sensor
- Vol. 34, Issue 8, Pages: 57-60(2015)
- 作者机构：
  
  1. 中北大学电子测试技术国家重点实验室
  2. 中北大学仪器科学与动态测试教育部重点实验室
- 作者简介：
- 基金信息：
- DOI：10.13873/J.1000-9787(2015)08-0057-04
  CLC： TP212
- Published：2015
- 稿件说明：
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[1]房家骅,谭秋林,刘文怡,李超.羟基-碳纳米管气体传感器气敏性的仿真研究[J].传感器与微系统,2015,34(08):57-60.

FANG Jia-hua, TAN Qiu-lin, LIU Wen-yi, et al. Gas sensitivity simulation study on hydroxyl-modified carbon nanotubes gas sensor[J]. 2015, 34(8): 57-60.
[1]房家骅,谭秋林,刘文怡,李超.羟基-碳纳米管气体传感器气敏性的仿真研究[J].传感器与微系统,2015,34(08):57-60. DOI： 10.13873/J.1000-9787(2015)08-0057-04.

FANG Jia-hua, TAN Qiu-lin, LIU Wen-yi, et al. Gas sensitivity simulation study on hydroxyl-modified carbon nanotubes gas sensor[J]. 2015, 34(8): 57-60. DOI： 10.13873/J.1000-9787(2015)08-0057-04.

摘要

采用羟基修饰后的碳纳米管作为气体传感器的气敏材料

会使其响应灵敏度提高。利用密度泛函理论研究了两种气体分子（Cl2和H2S）在本征单壁碳纳米管（SWCNT）和羟基修饰过的单壁碳纳米管（SWCNT—OH）上的吸附。分析其态密度图

并尝试改变气体分子在碳纳米管上的吸附位置与方向

从吸附能的大小、电荷转移量的多少、吸附距离的远近上

为本征SWCNT

SWCNT—OH的气敏性和两种气体在碳纳米管上的最佳吸附位置姿态提供对比与理论分析。

Abstract

The response sensitivity of sensor will be improved by using hydroxy-modified carbon nanotube. The two gas molecules adsorption on the intrinsic single-walled carbon nanotubes（ SWCNT） and hydroxy-modified single-walled carbon nanotubes（ SWCNT-OH） are studied using density functional theory. Analysis on their density of states

and try to change position and direction of gas molecules adsorption on carbon nanotubes

from adsorption energy

transfer-charge

adsorption distance

provide comparison and theoretical analysis for gas response sensitivity of intrinsic SWCNT and SWCNT—OH and the optimal adsorption position of these two gas molecules on carbon nanotubes.

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references

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羧基碳纳米管吸附SF 6 放电分解组分的仿真计算 [J]. 张晓星,代自强,孟凡生,裘吟君,唐炬. 中国电机工程学报 . 2012(31)

碳纳米管气体传感器研究进展 [J]. 程应武,杨志,魏浩,王艳艳,魏良明,张亚非. 物理化学学报 . 2010(12)

基于碳纳米管薄膜的吸附式气体传感器的研究 [J]. 李昕,刘君华,朱长纯. 中国科学E辑:工程科学材料科学 . 2005(07)

Density functional theory studies of OH-modified open-ended single-wall zigzag carbon nanotubes （SWCNTs） [J] . Journal of Molecular Structure: THEOCHEM . 2010 (1)

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