Computational Investigating Fe-Doped Coronone Surface for Adsorption of Hydrogen Sulfide Gaseous Substance

• Published in: Biointerface Research in Applied Chemistry Vol. 12; no. 2; pp. 1651 - 1659
• Format: Journal Article
• Language: English
• Published: 15.04.2022
• ISSN: 2069-5837; 2069-5837
• DOI: 10.33263/BRIAC122.16511659

Hydrogen sulfide (H2S) gas adsorption at the surface of iron (Fe)-doped model of coronene was investigated in this work by means of performing density functional theory (DFT) calculations. First, pure coronene and Fe-doped models were examined regarding the electronic and structural features. Next, different starting positions of H2S molecule at the surface were examined during optimization processes yielded two conformational relaxations of H2S-A and H2S-B models. Various features of molecular and atomic scales were evaluated for the optimized modes to describe details of such adsorption processes, in which the results introduced the H2S-A model more proper for the complex formation of H2S and Fe-doped coronene. Interestingly, variations of molecular orbital levels could help diagnose opportunities for detecting the H2S adsorbed model in addition to determining each of the A and B models. Consequently, a Fe-doped coronene surface could be proposed for proper adsorption of H2S gaseous substance with removal and diagnosis purposes.