不同堆叠结构石墨烯对C<sub>2</sub>H<sub>6</sub>O的吸附机制研究

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不同堆叠结构石墨烯对C₂H₆O的吸附机制研究

更新时间：2025-07-09

- 不同堆叠结构石墨烯对C₂H₆O的吸附机制研究
- Issue 4, Pages: 189-196(2021)
- 作者机构：
  
  1. 中国石化西北油田分公司石油工程技术研究院
  2. 西安交通大学电子与信息学部
- 作者简介：
- 基金信息：
- DOI：
  CLC： TQ127.11;TP212
- Published：2021
- 稿件说明：
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[J]. 2021, (4): 189-196.
DOI：

[J]. 2021, (4): 189-196. DOI：

摘要

为了研究石墨烯气敏传感器对C

O的吸附机制

建立了2种不同堆叠结构石墨烯纳米条带:单层扶手椅型石墨烯纳米条带（MAGNRs）和由扶手椅型石墨烯纳米条带（AGNRs）与锯齿形石墨烯纳米条带（ZGNRs）拼接形成的石墨烯纳米条带（AGNRs-ZGNRs）。将C

O分别吸附在MAGNRs及AGNRs-ZGNRs结构的表面

采用密度泛函理论第一性原理方法

通过计算吸附能、电荷转移和灵敏度

对不同堆叠结构石墨烯及3种含氧官能团（羟基

环氧基

羧基）修饰结构对C

O的吸附性能进行理论分析和实验验证。结果表明:纯AGNRs-ZGNRs结构对C

O的吸附能和电荷转移的绝对值比纯MGANRs结构的大

吸附距离也小

说明纯AGNRs-ZGNRs结构对C

O的吸附性能更好;含氧官能团的修饰使得MAGNRs结构与纯MAGNRs结构相比对C

O的吸附性能显著提升

其中羟基的修饰效果最好;含氧官能团的修饰使得AGNRs-ZGNRs结构与纯AGNRs-ZGNRs结构相比对C

O的吸附能变化甚微

不仅没有提高对C

O的吸附性能

反而有所降低。综合比较

采用羟基修饰的MAGNRs结构

吸附能的绝对值最大

为-1.12eV

吸附距离最小

为0.328nm

该结构更有利于实现对C

O的检测。

Abstract

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Keywords

references

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Related Author

田康

刘卫华

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魏仙琪

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Related Institution

School of Electronics and Information Engineering, Xi'an Jiaotong University

⁰

不同堆叠结构石墨烯对C2H6O的吸附机制研究

DOI：

摘要

Abstract

关键词

Keywords

references

不同堆叠结构石墨烯对C₂H₆O的吸附机制研究