DFT-Based Insights into Ga₆N₆ Nanoring for Pollutant Gas Sensing: Adsorption Energetics and Electronic Modulations

Environmental pollution, a pressing global concern, is primarily caused by the release of harmful gases. These gases, such as carbon monoxide (CO), carbon dioxide (CO ₂ ), ammonia (NH ₃ ) _, nitrogen oxides (NO, NO ₂ ), and sulphur dioxide (SO ₂ ), significantly contribute to climate change, environmental degradation, and adverse health effects. To address this issue, the development of advanced materials, particularly nanomaterials with their large surface area and active sites, is crucial for detecting and reducing these pollutants. The present study investigated the interaction between toxic gas molecules and a Ga ₆ N ₆ nanoring using density functional theory. The results, with adsorption energies are 2.09 eV, -1.75 eV, -2.04 eV and -1.01 eV, revealed strong binding between the nanoring and CO ₂ , NO, NO ₂ and SO ₂ gas molecules, respectively, indicating a promising potential for sensing and removing these gases. However, the interactions with CO _{and NH 3 were weaker, suggesting that Ga 6 N 6 nanoring may not be well-suited for detecting these gases. Based on the recovery time analysis, the Ga 6 N 6 nanoring shows potential for storing or removing CO 2 , NO, NO 2 and SO 2 gas molecules from a specific environment. Due to longer recovery time, the nanoring can effectively bind and hold these gas molecules, making it a promising candidate for environmental remediation applications.}