The adsorption of nitrogen oxides on noble metal-doped graphene: The first-principles study

被引：22

作者：

Jia, X. ^{[1
]}

An, L. ^{[1
]}

机构：

[1] North China Univ Sci & Technol, Coll Mech Engn, Tangshan 063210, Hebei, Peoples R China

来源：

MODERN PHYSICS LETTERS B | 2019年 / 33卷 / 04期

基金：

中国国家自然科学基金;

关键词：

Graphene; noble metal doping; nitrogen oxides; adsorption; the first-principles; CO; NANOPARTICLES; FORMALDEHYDE; BEHAVIOR; GASES; SO2; NO;

D O I：

10.1142/S0217984919500441

中图分类号：

O59 [应用物理学];

学科分类号：

摘要：

The first-principles method based on density functional theory has been used to investigate the adsorption performance of NO/NO2 molecules on intrinsic, Ag-doped, Pt-doped and Au-doped graphene. Results show that graphene doped with Ag/Pt/Au has shorter final adsorption distance, larger adsorption energy and charge transfer amount with NO/NO2 molecules than intrinsic graphene, and the charge densities of doped graphene and NO/NO2 molecules overlap effectively. Therefore, doping graphene with noble metals can greatly enhance the adsorption between graphene and NO/NO2 molecules. Analysis also reveals that Au-doped graphene has the strongest adsorption effect on NO/NO2 molecules, followed by Ag-doped graphene, while Pt-doped graphene has the weakest role on the adsorption of NO/NO2 molecules. The work conducted in this research provides a theoretical guidance for the application of NO/NO2 gas sensors based on graphene.

引用

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