The Investigation of Adsorption Behavior of Gas Molecules on FeN3-Doped Graphene

Tingyue Xie,Chaozheng He,Cuifeng Tian,Chenxu Zhao,Guozheng Zhao,Jianfeng Jia,Haishun Wu,Ping Wang

doi:10.1155/2022/9306741

Abstract

Herein, we have investigated the adsorption behavior of gas molecules, including C2H2, H2S, SO2, SO3, and O2, on FeN3-doped graphene (FeN3-gra). The change of geometric stability, electric structure, and magnetic properties is discussed comprehensively. The results have demonstrated that the stability of the substrate is enhanced by the hybridization between Fe and N atoms in FeN3-gra. Besides, the Fe dopant can enhance the adsorption ability of gases on graphene. The gas molecules all exhibit high binding strength on FeN3-gra especially for SO3 with the adsorption energy of -3.30 eV. The mechanism of interaction between gases and substrate is investigated based on the charge density difference and density of states, which can clarify the distribution of electrons and magnetic moments. Moreover, the high stability and sensitivity of FeN3-gra are promising characters for gas detection. Our research has paved the way for the application of the graphene-based material in gas sensor and electronic instrument.

Highlights

The air pollution caused by the emission of poison gases has attracted global attention in recent years
SO2 and SO3 are the general inducement of acid rain [1]; H2S is a kind of combustible gas with no colour [2]; C2H2 is a gas with a little poison for cells in the human body [3]; the gas sensor can be used to detect inflammable and poison gases and has been applied extensively into areas including industry and fire control [4]
The first-principle calculations are carried out based on density functional theory (DFT) in the Vienna ab initio simulation package (VASP)

Summary

Introduction

The air pollution caused by the emission of poison gases has attracted global attention in recent years. The gases, such as C2H2, H2S, SO2, SO3, and O2, can harm the health of human beings in our daily life Among these gases, SO2 and SO3 are the general inducement of acid rain [1]; H2S is a kind of combustible gas with no colour [2]; C2H2 is a gas with a little poison for cells in the human body [3]; the gas sensor can be used to detect inflammable and poison gases and has been applied extensively into areas including industry and fire control [4]. The graphene has been made into some devices of gas sensors with high sensitivity [16, 17], which has great significance for establishing early warning systems

Methods

Results

Conclusion