不同结构石墨烯纳米带吸附NH<sub>3</sub>的第一性原理研究

王欢; 王常; 吴海洋; 李昕; 刘卫华; 韩传余; 王小力

doi:10.7652/xjtuxb202008014

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不同结构石墨烯纳米带吸附NH₃的第一性原理研究

更新时间：2025-07-09

- 不同结构石墨烯纳米带吸附NH₃的第一性原理研究
- A First Principle Study on Adsorption of NH₃ by Graphene Nanoribbons with Different Structure
- 西安交通大学学报 2020年54卷第8期页码：107-115
- 作者机构：
  
  西安交通大学电子与信息学部,西安,710049
- 作者简介：
- 基金信息：
  
  : 2020-01-07。作者简介: 王欢(1996—),女,硕士生;李昕(通信作者),女,教授,博士生导师。基金项目: 国家自然科学基金资助项目(51625504,61671368)
- DOI：10.7652/xjtuxb202008014
  中图分类号： TP277
- 网络首发：2020-08-10，
  
  纸质出版：2020
- 稿件说明：
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王欢, 王常, 吴海洋, 等. 不同结构石墨烯纳米带吸附NH₃的第一性原理研究[J]. 西安交通大学学报, 2020,54(8):107-115. DOI: 10.7652/xjtuxb202008014.

A First Principle Study on Adsorption of NH₃ by Graphene Nanoribbons with Different Structure[J]. 2020, 54(8): 107-115. DOI: 10.7652/xjtuxb202008014.
王欢, 王常, 吴海洋, 等. 不同结构石墨烯纳米带吸附NH₃的第一性原理研究[J]. 西安交通大学学报, 2020,54(8):107-115. DOI: 10.7652/xjtuxb202008014. DOI：

A First Principle Study on Adsorption of NH₃ by Graphene Nanoribbons with Different Structure[J]. 2020, 54(8): 107-115. DOI: 10.7652/xjtuxb202008014. DOI：

摘要

为了进一步提高基于石墨烯的气敏传感器对NH

的传感性能

采用第一性原理方法

研究了NH

与不同结构扶手椅型石墨烯纳米带(AGNR)的相互作用

通过计算吸附能、电荷转移和灵敏度

分析NH

在单层AGNR(MAGNR)结构上的最稳定吸附位置

以及3种含氧官能团(羟基、羧基、环氧基)的修饰对传感性能的影响。在此基础上

研究MAGNR结构、双层AGNR(BAGNR)结构、含氧官能团修饰AGNR(MGO)结构以及MAGNR与MGO堆叠结构(MGO-MAGNR)对NH

的传感性能。结果表明:NH

在MAGNR结构碳六环的中心位置吸附最稳定

吸附能(-0.36 eV)和电荷转移量(-4×10

-21

C)最小; 羟基、羧基、环氧基的修饰会使MAGNR结构对NH

的吸附能分别减小0.39、0.21和0.19 eV

传感性能增强; 相对于MAGNR结构

BAGNR结构对NH

的灵敏度始终小于0.1

传感性能降低; 相对于MAGNR、MGO、BAGNR这3种结构

在MGO-MAGNR结构上的吸附能更小

传感性能更好。

Abstract

The interaction between NH

and armchair graphene nanoribbons(AGNR)with different structures is studied by the first principle method to further improve the sensing performance of graphene-based gas sensors to NH

. The most stable adsorption position of NH

on the monolayer-AGNR(MAGNR)structure and the effects of the modification to three oxyfunctional groups(hydroxyl

carboxyl

epoxy)on the sensing performance are analy-ed by calculating the adsorption energy

charge transfer and sensitivity.

On this basis

the sensing performances of MAGNR structure

bilayer AGNR structure(BAGNR)

MAGNR structure modified by oxyfunctional groups(MGO)and MGO

MAGNR stacking structure(MGO-MAGNR)to NH

are studied. Results show that the adsorption of NH

is the most stable

and the adsorption energy(-0.36 eV)and the charge transfer(-4×10

-21

C)are respectively the smallest at the center of the carbon hexagon on the MAGNR structure. Mo

关键词

Keywords

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不同结构石墨烯纳米带吸附NH3的第一性原理研究

A First Principle Study on Adsorption of NH3 by Graphene Nanoribbons with Different Structure

DOI：10.7652/xjtuxb202008014

摘要

Abstract

关键词

Keywords

references

不同结构石墨烯纳米带吸附NH₃的第一性原理研究

A First Principle Study on Adsorption of NH₃ by Graphene Nanoribbons with Different Structure