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

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.

Adsorption Characteristics of Gas Molecules Adsorbed on Graphene Doped with Mn: A First Principle Study

“…The generalized gradient approximation (GGA) with the Perdew–Burke–Ernzerhof (PBE) functional is used to describe the exchange and correlation potential [ 44 ]. The van der Waals (vdW) interaction between gas and surface of MnX-GN catalysts plays a key role in the adsorption; thus, gas adsorption on metal-doped graphene has been successfully studied with the vdW correction [ 46 , 47 ]. Therefore, the interaction of vdW is considered with DFT-3 in our work [ 48 ].…”

A theoretical study of the effect and mechanism of FeN3-doped biochar for greenhouse gas mitigation

“…Among them, FeN 3 -doped carbon materials have shown excellent performance in previous studies, which will be beneficial to improve the current issues (such as heavy metal pollution and GHG emission) in agricultural fields. For example, Gao et al proved that FeN 3 -embedded carbon possesses a good mercury adsorption ability via the first-principles calculation (Gao et al 2019); Xie et al found that FeN 3 -doped graphene could adsorb the gas molecules (C 2 H 2 , H 2 S, SO 2 , SO 3 , and O 2 ) (Xie et al 2022). Thus, it is an efficient method to use the FeN 3 -doped biochar as the sorbent in paddy fields which are the main emission source for GHGs.…”