Investigating a promising iron-doped graphene sensor for SO₂ gas: DFT calculations and QTAIM analysis

Article type: Research Article

Authors: Haoyu, Li^{a; *} | Karimi, Reza^{b; *}

Affiliations: [a] School of Materials Science and Engineering, North China University of Science and Technology, Tangshan Province, China | [b] Independent Researcher

Correspondence: [*] Corresponding authors: Li Haoyu, School of Materials Science and Engineering, North China University of Science and Technology, Tangshan Province, China. E-mail: lmh313467@163.com and Reza Karimi, Independent Researcher. E-mail: r.karimi.chem@gmail.com.

Abstract: Examination of a promising iron-doped graphene (FG) sensor for the sulfur oxide (SO2) toxic gas was done in this work at the molecular and atomic scales of density functional theory (DFT). The models were stabilized by performing optimization calculations and their electronic features were evaluated. Two models were obtained by relaxing each of the O or S atoms towards the Fe-doped region of surface. Energy values indicated higher strength for formation of the O@FG model in comparison with the S@FG model. The evaluated quantities and qualities of electronic molecular orbitals indicated the effects of occurrence of adsorption processes on the electronic conductivity property of FG as a required feature of a sensor material. As a consequence, the idea of proposing the investigated FG as a promising sensor of the hazardous SO2 gas was affirmed in this work based on the obtained structural and electronic features.

Keywords: Graphene, sulfur oxide, adsorption, sensor, DFT

DOI: 10.3233/MGC-210153

Journal: Main Group Chemistry, vol. 21, no. 2, pp. 577-584, 2022