Cr, Mn, Fe修饰的石墨烯表面吸附H<sub>2</sub>S气敏性研究

doi:10.13873/J.1000-9787(2024)11-0045-04

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Cr, Mn, Fe修饰的石墨烯表面吸附H₂S气敏性研究

更新时间：2025-09-11

- Cr, Mn, Fe修饰的石墨烯表面吸附H₂S气敏性研究
- Issue 11, Pages: 45-48(2024)
- 作者机构：
  
  重庆师范大学物理与电子工程学院
- 作者简介：
- 基金信息：
- DOI：10.13873/J.1000-9787(2024)11-0045-04
  CLC： TQ127.11;TP212
- Published：2024
- 稿件说明：
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[J]. 2024, (11): 45-48.
DOI：

[J]. 2024, (11): 45-48. DOI： 10.13873/J.1000-9787(2024)11-0045-04.

摘要

本文利用基于密度泛函理论（DFT）的第一性原理平面波超软赝势计算方法，对H

S气体分别在铬（Cr）

锰（Mn）

铁（Fe）修饰的石墨烯表面上吸附的行为进行了理论研究。研究结果表明：未经金属原子修饰的石墨烯表面（GN）吸附H

S气体后，吸附能大于-0.6 eV

气体与基底之间的有效电荷密度重叠在0.1 e/?

以下，对气体的吸附为物理吸附。由于金属的修饰，改善了石墨烯表面的比表面积及电子性质。Cr

Fe修饰的石墨烯（TM/SV-GN）吸附H

S气体后，吸附能小于-0.8 eV

气体与基底之间的有效电荷密度重叠达到0.3 e/?

以上，为化学吸附，有望成为H

S气体传感器。从吸附后材料的光学性质来看，Fe原子修饰的石墨烯表面在可见光内具有较好的光学性能。

Abstract

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Cr, Mn, Fe修饰的石墨烯表面吸附H2S气敏性研究

DOI：10.13873/J.1000-9787(2024)11-0045-04

摘要

Abstract

关键词

Keywords

references

Cr, Mn, Fe修饰的石墨烯表面吸附H₂S气敏性研究