| The behavior of trapping of main group cations of Na+, K+, Sn2+, Pb2+, Al3+, As3+ by gallium nitride (GaN) for sensing the water metal cations was studied. The electromagnetic and thermodynamic attributes of metal/loid cations trapped GaN were depicted by materials modeling. The GaN was modeled in the presence of metal/loid cations (Na+, K+, Sn2+, Pb2+, Al3+, As3+). Sample characterization was performed by Coulomb-Attenuating Method--Becke, 3-parameter, Lee--Yang--Parr/Electron Paramagnetic Resonance (CAM--B3LYP/EPR--3), Los Alamos National Laboratory (LANL2DZ) level of theory. The electric potential parameters extracted from nuclear quadrupole resonance (NQR) analysis have illustrated that the uptake of free potassium and sodium ions has been known to be associated with GaN, indicating that the K+ and Na+ ions encapsulated in this kind of nanocage can be internalized through a different pathway from other metal cations. Furthermore, the nuclear magnetic resonance (NMR) analysis indicated the notable peaks surrounding metal elements of Na+, K+, Sn2+, Pb2+, Al3+, As3+ through the trapping in the GaN during ion detection and removal from water; however, it can be seen some fluctuations in the chemical shielding treatment of isotropic and anisotropy tensors. Based on the results in this research, the selectivity of metal ion adsorption by GaN (ion sensor) has been approved as: K+ > Na+> As3+ > Sn2+ ≈ Pb2+ > Al3+. Finaly, it has been shown that for a given number of nitrogen donor sites in GaN, the stabilities of monovalent (M+), divalent (M2+) and trivalent (M3+) cation complexes are GaN(K+) > GaN(Na+) > GaN(As3+) > GaN(Sn2+) ≈ GaN(Pb2+) > GaN (Al3+). In this article, it is proposed that metal/loid cations--adsorbed can be used to decorate and enlarge the optoelectronic properties of GaN, which can be used to produce photoelectric devices towards water treatment. The target of this research is removing metal/loid ions of Na+, K+, Sn2+, Pb2+, Al3+, As3+ from water due to nanomaterial-based gallium nitride nanocage (GaN). |
Dr. Öğr. Üyesi Fatemeh MOLLAAMIN
