Adsorption behavior of Rh-doped graphdiyne monolayer towards various gases: A quantum mechanical analysis

In this study, the conformational properties of pure Graphdiyne (GDY) and Rh-doped (Rh-GDY) for the CO, NO, and NH3 gases are investigated using DFT computations. The doping site is optimized, and the structure parameters and electronic properties of Rh-GDY were evaluated. It is found that Rh-dosing at the optimal site (CII) increases the electrical conductivity due to decreasing of gap energy. The tendency of pure GDY toward CO, NO, and NH3 gases is low and not suitable for sensing due to physical adsorption of gases. However, Rh-GDY demonstrates exceptional performance as a gas sensor due to its strong chemisorption of CO, NO, and NH3 gases through hybridization and chemical reactions with the gas molecular orbital. As a result, Rh-GDY represents a potential gas detection sensor material with notable monitoring capabilities for gases such as CO, NO, and NH3. This research provides valuable information for advancing the creation of innovative and effective gas detection sensor technologies.