APPLICATION OF NANOSCALE BORON NITRIDE FOR ENCAPSULATION OF NOXIOUS TRANSITION METALS (Cr, Mn, Fe, Zn, W, Cd) IN SOIL: PHYSICO-CHEMICAL CHARACTERIZATION USING DFT MODELING

Particular attention is paid to searching for the stable configurations, calculating the corresponding binding energies, and evaluating the encapsulation of TMs inside the bare B5N10 based on the partial and total density of states (PDOS and TDOS), electron localization function (ELF), electronic and magnetic properties of nanoclusters. B5N10 was designed in the existence of TM. Furthermore, the nuclear magnetic resonance (NMR) analysis indicated the notable peaks surrounding Cr, Mn, Fe, Zn, W, Cd through the trapping in the bare B5N10 during atom detection and removal from soil; however, it can be seen some fluctuations in the chemical shielding treatment of isotropic and anisotropy tensors. The selectivity of toxic metal elements adsorption by bare B5N10 have been indicated as: Cd > Zn > F e > Cr > Mn ≈ W. The interaction state between contaminants and BN-based compounds are surface complexation and electrostatic interactions. This research article is beneficial to further comprehend the interactions of contaminants with BN-based compounds, which is also helpful for the improvement of BN-based compounds and potential areas for future applications in environment treatment. The toxic metal elements–adsorbed might be applied to design and expand the optoelectronic specifications of BN-based materials for generating photoelectric instruments toward soil purification