Encapsulating the Heavy Metals by Boron Nitride Nanostructure Towards Soil Stabilization: Density of States Analysis through a First-Principles Study

Abstract

Particular attention is paid to evaluating the encapsulation of transition metals (TMs) of chromium (Cr), manganese (Mn), cobalt (Co), copper (Cu), zinc (Zn), molybdenum (Mo), cadmium (Cd), and tungsten (W) inside the boron nitride (BN) nanocage based on charge density differences (CDD), the partial/overlap partial and total density of states (PDOS/OPDOS and TDOS), and Localized orbital locator (LOL). BN nanocage was designed in the existence of TMs. The charge density analysis for BN after TM capture has shown the Bader charge of -1.201, -0.304, -0.418, -0.430, -1.160, -0.447, -1.329, -0.434 coulomb for BN(Cr), BN(Mn), BN(Co), BN(Cu), BN(Zn), BN(Mo), BN(Cd), BN(W) complexes, respectively. Therefore, BN(Cr) and BN(Zn) have been shown to have more negative charge fluctuation through complex formation. 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 environmental 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.