Electromagnetic and Density of States Characterization of Hybrid GaN-Based Nanocomposite for Transition Metals [Cr(III), Co(II), Cu(II), Ni(II)] Removal from Clean Water: A Quantum Study

This article aims to indicate the behavior of trapping of main group cations of Cr(III), Co(II), Cu(II), Ni(II) by gallium nitride nanocone for sensing the water metal cations. The partial density of states (PDOS) can also evaluate an appointed charge group between Cr(III), Co(II), Cu(II), Ni(II) and GaN which indicate the most stable complex of metallic visage and a certain degree of covalent specifications between heavy metals cations and gallium nitride nanocage. Furthermore, the NMR analysis indicated the notable peaks surrounding metal elements of Cr(III), Co(II), Cu(II), Ni(II) 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. Finally, the selectivity of metal ion adsorption by gallium nitride nanocage (ion sensor) has been approved as: Ni(II) >>> Cu(II) > Co(II) > Cr(III). Theoretical calculations revealed that the unique electronic interaction and the excellent geometric-matching structure between GaN and transition metals enabled an ideal electron-migration channel for high charge carrier extraction efficiency, leading to outstanding performance.