DFT-based insights into novel Ga6N6 nanoring for pollutant gas 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 (CO2), ammonia (NH3), nitrogen oxides (NO, NO2), and sulphur dioxide (SO2), significantly contribute to climate change, environmental degradation, and adverse health effects. To address this issue, the development of advanced materials is important. In this study, we have theoretically discovered a novel Ga6N6 nanoring of high formation energy. After adsorbing these gases onto the surface of the nanoring using GGA-PBE functionals within density functional theory (DFT), we have investigated the adsorption energy, charge density difference, energy gap, projected density of states (PDOS), total density of states (TDOS), and global index parameters. The strong binding between the…