Evaluation of Molecular Structure and Physico-chemical Properties of Boron Nitride Nanomaterial for Capturing Transition Metals (Chromium, Manganese, Iron, Zinc, Tungsten or Cadmium): a Theoretical Study

Soil pollution caused by potentially toxic transition metals has become a worldwide environmental issue. Geogenic processes and anthropogenic activities are two important sources of soil pollution. Soils may inherit toxic transition metals from parent materials; however, soil pollution mostly results from industrial and agricultural activities. Contamination by transition metals can be indicated by the changes in chemical, biochemical, and microbial properties of soils and plant responses. The target of this research is removing transition metals of chromium (Cr), manganese (Mn), iron (Fe), zinc (Zn), tungsten (W), cadmium (Cd) from soil due to nanomaterial-based boron nitride nanocage (B₅N₁₀-nc). The electromagnetic and thermodynamic attributes of toxic transition metals trapped in B₅N₁₀-nc was depicted by materials modeling. The encapsulation of these elements occurs via chemisorption. It has been studied the behavior of trapping of Cr, Mn, Fe, Zn, W, Cd by B₅N₁₀-nc for sensing the soil metal cations. B₅N₁₀-nc was designed in the existence of transition metals (Cr, Mn, Fe, Zn, W, Cd). Case characterization was performed by DFT method. The nature of covalent features for these complexes has represented the analogous energy amount and vision of the partial density of states between the p states of boron and nitrogen in B₅N₁₀-nc with d states of transition metals in X ↔ B₅N₁₀-nc complexes (X= Cr, Mn, Fe, Zn, W, Cd). Furthermore, the nuclear magnetic resonance (NMR) analysis indicated the notable peaks surrounding Cr, Mn, Fe, Zn, W, Cd through the trapping in the B₅N₁₀-nc during atom detection and removal from soil; 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 toxic metal, metalloid and nonmetal elements adsorption by B₅N₁₀-nc (atom sensor) have been indicated as: Cd > Zn > Fe > Cr > Mn ≈ W. In this article, it is proposed that toxic metal, metalloid and nonmetal elements–adsorbed might be applied to design and expand the optoelectronic specifications of B₅N₁₀-nc for generating photoelectric instruments toward soil purification.