Structural, Electromagnetic and Thermodynamic Analysis of Ion Pollutants Adsorption in Water by Gallium Nitride Nanomaterial: a Green Chemistry Application

Abstract

Abstract Gallium nitride (Ga–N) nanocage can effectively remove alkali and alkaline earth metal ions from water. Therefore, it has been found a selective competition for metal cations in the Ga–N. The electronic, magnetic and thermodynamic properties of alkali-alkaline earth metal ion-adsorbed Ga–N have been investigated using density functional theory. The results denote that alkali/alkaline earth-metal ion-adsorbed Ga–N systems are stable compounds, with the most stable adsorption site being the center of the cage ring. In addition, because of charge transfer from Ga–N to the alkali/alkaline earth-metal cations show clear n-type adsorbing behavior. The absorption of alkali metal atoms on alkali/alkaline earth-metal cations occur via chemisorption. In this article, the behavior of trapping of main group cations of Li+, Na+, K+, Be2+, Mg+ and Ca2+ by gallium nitride nanocone was observed for sensing the water metal cations. The essence of covalent traits for these clusters has displayed the similar energy value and image of the PDOS for the p states of N, the d states of Ga and s orbitals of metal cations including Li+, Na+, K+/Be2+, Mg2+ and Ca2+ through water treatment. The partial density of states (PDOS) can also estimate a certain charge assembly between Li+, Na+, K+/Be2+, Mg2+ and Ca2+ and Ga–N which indicate the complex dominant of metallic features and an exact degree of covalent traits between alkali/alkaline earth-metal cations and gallium nitride nanocage. Furthermore, the NMR spectroscopy has indicated the remarkable peaks around metal elements of Li+, Na+, K+, Be2+, Mg+ and Ca2+ through the trapping in the Ga–N during ion detection and removal from water; however, there are some fluctuations in the chemical shielding behaviors of isotropic and anisotropy attributes. In addition, all accounted $$\Delta G_{R}^{o}$$ amounts are very close, which demonstrate the agreement of the measured specifications by all methodologies and the reliability of the computing values.