Al- Doped Graphene as a Sensor for Toxic Gases Using The Density Functional Theory

• Published in: IOP conference series. Materials Science and Engineering 2020-11, Vol.928 (7), p.72051
• Main Authors: Mohammed, Hussam Shoab, Mohammed, Hassan Abd-Ulzahra, Muhamad, Qusay Bassim, Abojassim, Ali Abid
• Format: Article
• Language: English
• Subjects: Adsorption; Carbon monoxide; Chemical properties; Density functional theory; Electrons; Energy value; gas adsorption; Graphene; HOMO and LUMO; Hydrogen sulfide; Molecular orbitals; Occupancy; Sensors
• ISSN: 1757-8981; 1757-899X
• DOI: 10.1088/1757-899X/928/7/072051

The electronic properties of the C35Al molecule grapheme sheet was meant to be examined by conducting the study in hand in addition to those accumulation of C35Al over other toxic gases molecules, namely CO and H2S, through the application of DFT, which is the Density Functional Theory. Going through a systematic study, both of the geometrical structure and the electronic characteristics possessed by the doped grapheme molecules were compared to the pristine grapheme C36 after being thoroughly examined. A number of functionalized and dodecahedral derivatives were studied at the B3LYP that is functional and basis 6-31G. After examining a number of functionalized and dodecahedral derivatives at the B3LYP that is considered functional as well as the basis set 6- 31G( d,p) level of the (DFT), which is the Density Functional Theory. After that, as the energies, relative and formative, of the compounds, occupancy, the greatest molecular orbit that is occupied (HOMO) as well as the smallest molecular orbit that is unoccupied LUMO), the gap between the energies ( LUMO - HOMO) was calculated. As the Co and the H2S possess adsorption characteristics that appears at the graphene sheet surface (C35Al), these characteristics were also studied by DFT. Furthermore, the apparent and possible chemical properties or the Fermi energy that the graphene sheet (C35Al) has as well as the molecules of the gas were also studied. It was found that the energy values that are considered those of the adsorption characteristics of the gas molecule are condensed. Therefore, the sensor is going to go through periods of recovery. The results that were discovered were indicative of the fact that greater numbers of EHOMO in relation to the CO adsorption of the C35Al graphene sheet, which was (-7.1507 eV), displaying that the molecule is less likely to donate electrons as ELUMO value is smaller to the H2S adsorption of the C35Al sheet of graphene, which is (- 5.3358 eV). What these values illustrate is that the molecule is more likely to receive electrons as well as lesser rates of the adsorption of Eads H2S on the C35Al sheet of graphene is (0.2721 eV). These values show that a propensity of the molecule used as a sensor.