Scavenging Potentially Heavy Metal/Metalloid/Nonmetal Atoms by Boron Nitride towards Soil Remediation: A Structural- Electromagnetic Analysis by DFT Study
DOI:
https://doi.org/10.12974/2311-8741.2026.14.04Keywords:
Soil contamination, B5N10, Molecular modeling, Nanomaterial, DFTAbstract
Soil pollution from toxic metals, metalloids, and nonmetals has become a major environmental problem around the world. Two main causes of this pollution are natural geogenic processes and human activities. While soils can acquire toxic metals from their original rock materials, most pollution comes from industries and farming. The presence of metals in soil can be detected by changes in chemical, biochemical, and microbial properties, as well as by plant reactions. The main goal of this study is to remove specific elements like Ba, As, Se, Co, Cu, and Mo from soil using a nanomaterial called boron nitride nanocage (B5N10). Scientists used materials modeling to demonstrate how the electromagnetic and thermodynamic properties of these elements change when they are trapped inside B5N10. The elements are held inside through chemisorption. The study examined how B5N10 encapsulates Ba, As, Se, Co, Cu, and Mo, which aids in sensing metal ions in soil. B5N10 was specifically designed to contain these elements. Researchers used the DFT method to analyze these cases. The study revealed that the covalent bonding in these complexes has similar energy levels and demonstrates boron and nitrogen in B5N10 interact with the s states of barium and d states of "As, Se, Co, Cu, Mo" in the [B5(X)N10] complexes. Nuclear magnetic resonance (NMR) analysis showed clear signals for "Ba, As, Se, Co, Cu, and Mo" during their trapping in B5N10. The findings indicate the order of adsorption selectivity for these elements by B5N10 (as an atom sensor) is: Cu ≈ Co˃ Mo˃˃˃As ≈ Se˃ Ba.
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