For the sake of environmental health, it is imperative to find sustainable and affordable methods for biogas molecule detection. In this study, density functional theory (DFT) calculations were performed to investigate the adsorption behavior of biogas molecules (CH4, CO2, SO2, and CS2) on a ruthenium carbide (RuC) nanosheet. The biogas molecules were placed at various adsorption sites on the RuC nanosheet and geometrically relaxed to obtain the most desirable adsorption configurations. The RuC nanosheet showed higher adsorptivity toward the sulfur-containing biogas molecules, including CS2 and SO2, rather than CO2 and CH4, with adsorption energy (Eads) values of −40.77, −28.00, −4.80, and −3.40 kcal/mol, respectively. The charge transfer (Qt) values demonstrated the electron-accepting nature of the RuC nanosheet toward the biogas molecules, with Qt values of −0.0187, −0.0355, −0.1665, and −0.0864 e for the CH4∙∙∙, CO2∙∙∙, SO2∙∙∙, and CS2∙∙∙RuC complexes, respectively. From the frontier molecular orbital analysis, the RuC nanosheet exhibited the most significant adsorptivity toward the SO2 molecule, followed by the CS2, CO2, and then CH4, with %∆Egap values of 57.75, 28.17, 2.82, and 1.41%, respectively. The emergence of additional bands and peaks in the band structure and density of states plots further verified the interaction of the biogas with the RuC nanosheet. The obtained outcomes demonstrated the potential application of the RuC nanosheet as an adsorption platform for biogas molecules, exhibiting substantial adsorptivity toward sulfur-containing molecules.
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