Soil Treatment from Hazardous Particles Using Designed Nanosensors: A Physical and Chemical Analysis

Fatemeh Mollaamin ^*

1. Department of Biomedical Engineering, Faculty of Engineering and Architecture, Kastamonu University, Kastamonu, Turkey

* Correspondence: Fatemeh Mollaamin

Academic Editor: Rajesh Kumar Raju

Special Issue: Nanoparticles in the Catalysis

Received: November 11, 2024 | Accepted: February 27, 2025 | Published: March 06, 2025

Catalysis Research 2025, Volume 5, Issue 1, doi:10.21926/cr.2501003

Recommended citation: Mollaamin F. Soil Treatment from Hazardous Particles Using Designed Nanosensors: A Physical and Chemical Analysis. Catalysis Research 2025; 5(1): 003; doi:10.21926/cr.2501003.

© 2025 by the authors. This is an open access article distributed under the conditions of the Creative Commons by Attribution License, which permits unrestricted use, distribution, and reproduction in any medium or format, provided the original work is correctly cited.

1. Introduction

Numerous studies have examined the removal of heavy metals and organic-pollutants from different types of systems. Still, none of them have addressed the removal of these co-occurring heavy metals and organic pollutants and the use of microbes to do so. Therefore, the main focus of this review is on the recent developments in the concurrent microbial degradation of organo-pollutants and heavy metal removal [1].

Heavy metals remark to some metals and metalloids having biological toxicity like Cd, Hg, As, Pb, and Cr [2]. Heavy metal contamination of soil and the environment has been accelerated in modern society due to industrialization, rapidly expanded world population, and intensified agriculture. Accumulation of heavy metals often results in soil/water degradation and ecosystem malfunction. Moreover, heavy metals enter food chains from polluted soil, water, and air, and consequently cause food contamination, thus posing a threat to human and animal health [3,4,5]. Trace metals in soils and dust can accumulate in the human body via direct inhalation, ingestion, and dermal contact absorption [6,7,8,9] or the soil-crop system [10,11]. The anthropogenic sources of metals include traffic emission, industrial and domestic emission, atmospheric deposition, mining, waste disposal, sewage, pesticides, and fertilizers [12,13,14,15]. Without proper management, abandoned mines will cause more serious environmental impacts than active mines [16]. Consumption of food crops growing in contaminated area is one of the important sources of human exposure to metals in mining areas [17,18,19].

Soil contamination in the urban environment by trace metals is of public concern. For better risk assessment, it is important to determine their background concentrations in urban soils. For instance, Molybdenum (Mo) is an essential trace element for human, animal, and plant health. Mo deficiency in soils has frequently been reported, especially under P-deficient conditions. However, Mo is also a potentially toxic contaminant to soils and aquifers that may pose a significant threat to ecological and human health [20]. Another research studied the sources and extent of arsenic (As) contamination and the translocation and speciation from microbes to soil are illustrated [21]. Moreover, several activities can build up soil copper (Cu) concentrations, leading to incorporation into the food chain and adversely affecting natural and managed ecosystems [22]. The cobalt (Co)-contaminated soil has exposed potential toxicity to humans, plants, and animals. Recently, scientists have summarized the natural and anthropogenic sources arousing the increase of cobalt in soil and reviewed the cobalt species in soil and factors that influence the mobilization of cobalt [23].

Soil contamination in urban environment by trace metals is of public concerns. For better risk assessment, it is essential to determine their background concentrations in urban soils. One investigation determined the concentrations of 9 trace metals including As, Ba, Cd, Co, Cu, Ni, Pb, Se, and Zn in 214 urban soils from 6 cities of different sizes from both public and commercial sites in Florida [24].

Toxic heavy metals, organic pollutants, and emerging contaminants, as well as other biotic and abiotic stressors, can all affect nutrient availability, plant metabolic pathways, agricultural productivity, and soil fertility. Microbes can inhibit THMs uptake, degrade organic pollutants, and release biomolecules that regulate crop development under drought, salinity, pathogenic attack, and other stresses. Despite the fact that root exudates have the potential to attract selected microorganisms and biochar, there has been little attention paid to these areas, considering that this work addresses a critical knowledge gap of rhizospheric engineering-mediated root exudates to foster microbial and biochar adaptation [25].

Boron nitride nanomaterials have been used owing to their unique characteristics, such as eco-friendly attributes for pollutant adsorption, big surface area, high chemical & mechanical strength, and semiconducting properties [26,27,28,29]. Boron nitride nanomaterials usually exhibit semi-leading behavior, which is considered a proper alternative to carbon nanotubes. The properties of boron and nitrogen atoms, which are the first neighbors of carbon in the periodic table, make boron nitride an interesting subject of numerous studies [30,31,32]. In recent years, different investigations on the adsorption of chemical contaminants and applying various boron nitride nanomaterials as adsorbents for water purification have been studied [33,34,35].

Various physical shapes of boron nitride (BN)-based nano adsorbents such as nanoparticles, fullerenes, nanotubes, nanofibers, nanoribbons, nanosheets, nanomeshes, nanoflowers, and hollow spheres have been broadly considered possible adsorbents owing to their exceptional characteristics such as large surface area, structural variability, great chemical/mechanical strength, abundant structural defects, high reactive sites, and functional groups [36,37].

In this work, B₅N₁₀-nc has been modeled for trapping transition metals of Cr, Mn, Fe, Zn, W, Cd. Physical and chemical properties of the interaction binding between Cr, Mn, Fe, Zn, W, Cd, and boron/nitrogen in B₅N₁₀-nc have been estimated.

2. Theory, Substances, and Approaches

2.1 Trapping Metal, Metalloid and Nonmetal Elements in B₅N₁₀-nc

The goal of this research article is to detect and trap the metal, metalloid and nonmetal atoms from soil by using B₅N₁₀-nc. The intention is to remove Cr, Mn, Fe, Zn, W, and Cd from the soil medium containing toxic ingredients. The soil medium consists of metal, metalloid and nonmetal atoms and the added B₅N₁₀-nc. B₅N₁₀-nc was modeled in the presence of Cr, Mn, Fe, Zn, W, Cd through computational methods of density functional method of CAM–B3LYP–D3.

The metal, metalloid and nonmetal atoms were successfully incorporated in the center of B₅N₁₀-nc toward formation of Cr↔B₅N₁₀-nc, Mn↔B₅N₁₀-nc, Fe↔B₅N₁₀-nc, Zn↔B₅N₁₀-nc, W↔B₅N₁₀-nc, and Cd↔B₅N₁₀-nc complexes and charge distribution of these complexes has been computed owing to the parameter of Bader charge evaluation [38]. Irrespective of what element, the B₅N₁₀-nc becomes bigger for embedding these elements.

2.2 Method of Density Functional Theory (DFT)

There are many ions and electrons in a metallic solid, which form a many-body system. DFT has been performed in this article due to projector/ameliorated/wave method, Perdew/Burke/Ernzerhof functional based on the generalized gradient approximation as the exchange-correlation functional, and non-empirical PBE functional [39,40,41,42]. For years, discussions on metals and metalloids with computed bandwidths have been meaningful in DFT. In this paper, it has been investigated first principles calculations for trapping transition metals of Cr, Mn, Fe, Zn, W, Cd by B₅N₁₀-nc using DFT methods.

The electronic density within the Kohn-Sham (KS) equations leads us to a considerable reduction of quantum computing towards Hamiltonian parameter [43,44]:

\[ \widehat{H}_s=-\sum_i^M\frac{1}{2}\overline{V}_i^2+\sum_i^Mv_s\left(\vec{r}_i\right)=\sum_i^M\widehat{h}_s;\quad\widehat{h}_s=-\frac{1}{2}\overline{V}_i^2+v_s(\vec{r}_i), \tag{1} \]

where M is non-interactive electrons, $v_{s}$ is external potential. Thus, by measuring $\psi_{i}$ (single particle orbitals), the parameter of electronic densities for electrons with noninteractions will be:

\[ \rho(\vec{r})=\sum_i^M\lvert\psi_i(\vec{r})\rvert^2. \tag{2} \]

So, the total energy will be:

\[ E[\rho]=\sum_i^Mn_i\langle\psi_i\left|-\frac{1}{2}\overline{V}^2+\nu_{ext}(\vec{r})+\frac{1}{2}\int\frac{\rho(\vec{r}^{\prime})}{|\vec{r}-\vec{r}^{\prime}|}\mathrm{d}\vec{r}^{\prime}\right|\psi_i\rangle+E_{xc}[\rho]+\frac{1}{2}\sum_\beta^N\sum_{\alpha\neq\beta}^N\frac{Z_\alpha Z_\beta}{|\vec{R}_\alpha-\vec{R}_\beta|}. \tag{3} \]

Furthermore, B3LYP (Becke, Lee, Yang, Parr) is a hybrid functional of the 3-parameter basis function and LANL2DZ basis set for metals and metalloids within the DFT approach [45,46,47,48,49,50]. In addition, a new hybrid exchange–correlation functional called CAM–B3LYP was suggested which merges B3LYP and the long-range correction [51]. Moreover, the DFT functionals with the Grimme's D3 correction has been considered [52]. The approach of dispersion correction is added to Kohn-Sham density functional theory (DFT-D) with higher accuracy [53,54]. Besides, in the DFT–D3 method of Grimme et al., the expression for the Van Der Waals (vdW)-dispersion energy-correction term is used [52]. In this work, DFT computations were accomplished by Gaussian 16 revision C.01 program package [55]. The z-matrix coordination has been built for trapping transition metals of Cr, Mn, Fe, Zn, W, Cd in soil by the B₅N₁₀-nc using GaussView 6.1 [56] via the solid model and coordination (Figure 1).

Figure 1 Optimized complexes of a) Cr↔B₅N₁₀-nc, b) Mn↔B₅N₁₀-nc, c) Fe↔B₅N₁₀-nc, d) Zn↔B₅N₁₀-nc, e) W↔B₅N₁₀-nc, and f) Cd↔B₅N₁₀-nc using CAM–B3LYP–D3/EPR–3, LANL2DZ.

The consequences will remark on the following challenges faced by the DFT approaches in accurately describing the (transition metals) - (boron and nitrogen) bonding. The adsorption status of this research was evaluated based on the simulation results. The main objective of this project was to develop a complete simulation test for eliminating soil contaminants, that can be used in future laboratory experiments.

3. Results and Discussions

B₅N₁₀-nc has been modeled for trapping transition metals of Cr, Mn, Fe, Zn, W, Cd. Physical and chemical properties of the interaction binding between Cr, Mn, Fe, Zn, W, Cd, and boron/nitrogen in B₅N₁₀-nc have been estimated.

3.1 Electronic Evaluation & PDOS

The electronic structure of toxic element trapping including Cr, Mn, Fe, Zn, W, Cd using B₅N₁₀-nc has been illustrated using CAM–B3LYP–D3/6–311+G (d,p), LANL2DZ level of theory. Figure 2(a-f) shows the projected density of state (PDOS) of X↔B₅N₁₀-nc through Cr, Mn, Fe, Zn, W, Cd encapsulation. The existence of the energy states (p-orbital) of B, N, and (d-orbital) of Cr, Mn, Fe, Zn, W, Cd within the gap of X↔B₅N₁₀-nc induces the system's reactivity. It is clear from the figure that after trapping of transition metals, there is a significant contribution of d-orbital in the unoccupied level. Therefore, the curve of partial PDOS has described that p states of B, N atoms in B₅N₁₀-nc and d-orbital of Cr, Mn, Fe, Zn, W, Cd in X↔B₅N₁₀-nc overcome due to the conduction band (Figure 1 (a-f)). A distinguished adsorption trait might be seen in X↔B₅N₁₀-nc because of the potent interaction between the p states of boron and nitrogen in B₅N₁₀-nc with d states of As, Se, Co, Cu, Mo in X↔B₅N₁₀-nc complexes.

Figure 2 PDOS encapsulation of transition metals by B₅N₁₀-nc toward formation of complexes including a) Cr↔B₅N₁₀-nc, b) Mn↔B₅N₁₀-nc, c) Fe↔B₅N₁₀-nc, d) Zn↔B₅N₁₀-nc, e) W↔B₅N₁₀-nc, and f) Cd↔B₅N₁₀-nc by CAM–B3LYP–D3/6–311+G (d,p), LANL2DZ.

Figure 2(a-f) shows that Cr↔B₅N₁₀-nc, Mn↔B₅N₁₀-nc, Fe↔B₅N₁₀-nc, Zn↔B₅N₁₀-nc, W↔B₅N₁₀-nc, and Cd↔B₅N₁₀-nc complexes have the most contribution at the middle of the conduction band between -5 to -15 eV. In contrast, the contribution of boron and nitrogen states are enlarged and similar, and the grabbing of Cr, Mn, Fe, Zn, W, and Cd depicts the interfacial electronic of the B₅N₁₀-nc for selecting these atoms. Cr↔B₅N₁₀-nc has indicated one sharp peak around -10 eV for Cr in Figure 2(a), while Mn↔B₅N₁₀-nc (Figure 2b) has a sharp peak around -5 eV for Mn. The complexes of Fe↔B₅N₁₀-nc (Figure 2c) and Zn↔B₅N₁₀-nc (Figure 2d) have exhibited a sharp peak around -8.5 eV for Fe and Zn atoms, respectively. Furthermore, W↔B₅N₁₀-nc (Figure 2e) has exhibited an intense peak around -10 eV through the graphs for W. Moreover, the Cd graph in Cd↔B₅N₁₀-nc (Figure 2f) with a sharp peak around -12.5 eV attracts our attention.

As it can be seen, the order potency of atom grabbing of Cr, Mn, Fe, Zn, W, Cd by B₅N₁₀-nc based on the PDOS might be shifted as: Cd↔B₅N₁₀-nc > W↔B₅N₁₀-nc ≈ Cr↔B₅N₁₀-nc > Zn↔B₅N₁₀-nc ≈ Fe↔B₅N₁₀-nc >> Mn↔B₅N₁₀-nc. The notion of donor and acceptor bonds is a ubiquitous concept appearing in many areas of chemistry. It is widely used for the rationalization of otherwise not easily understandable chemical properties, incredibly complex compounds. The common consensus for the TM↔B₅N₁₀-nc bonding picture remains the synergistic donation of B₅N₁₀-nc electrons via σ bonds into empty TM d orbitals and backdonation from the metal center into π* orbitals of the B₅N₁₀-nc ligands, mitigated by TM↔B₅N₁₀-nc π bonds due to the significant overlap of TM d and B₅N₁₀-nc π* orbitals. It was found that the occurrence of metal-ligand π bonds through metal d functions greatly enhances the complex stabilities.

3.2 Theoretical Insight & Analysis of Electric Potential

A nuclear quadrupole is a resonance (NQR) related to NMR that shows the unsymmetrical distribution of an electric charge of a spinning nucleus. All nuclei with a spin number ≥1 have a magnetic moment and an electric quadrupole moment that measures the deviation of the distribution of the positive charge in the nucleus [57,58,59]. In this work, the quantum mechanics of NQR [60,61,62] at zero-field containing the magnitudes of nuclear quadrupole moments have been carried out on trapping Cr, Mn, Fe, Zn, W, Cd by B₅N₁₀-nc [60,61,62]:

\[ \left.\left.V(r)=V(0)+\left[\left(\frac{\partial V}{\partial x_i}\right)|_0.x_i\right)\right]+\frac{1}{2}\left[\left(\frac{\partial^2V}{\partial x_ix_j}\right)|_0.x_ix_j\right)\right]+\cdots \tag{4} \]

\[ \left.\left.U=-\frac{1}{2}\int_Dd^3r\rho_r\left[\left(\frac{\partial^2V}{\partial x_i^2}\right)|_0.x_i^2\right)\right]=-\frac{1}{2}\int_Dd^3r\rho_r\left[\left(\frac{\partial E_i}{\partial x_i}\right)|_0.x_i^2\right)\right]=-\frac{1}{2}\left(\frac{\partial E_i}{\partial x_i}\right)|_0.\int_Dd^3r\left[\rho(r).x_i^2\right] \tag{5} \]

\[ \chi={}^{e^2Qq_{zz}}\big/_{h} \tag{6} \]

\[ \eta={}^{q_{xx}-q_{yy}}/{q_{zz}} \tag{7} \]

Since the electric field gradient (EFG) at the settlement of the nucleus in metal, metalloid and nonmetal atoms including Cr, Mn, Fe, Zn, W, and Cd is defined by the valence electrons bent in the pure location with familiar nuclei of B₅N₁₀-nc through trapping of Cr, Mn, Fe, Zn, W, Cd, the frequency of NQR at which intermediates occur is only for X↔B₅N₁₀-nc complexes (X = Cr, Mn, Fe, Zn, W, Cd) (Table 1 & Table 2). In the present research, the electric potential via Bader charge was estimated for Cr↔B₅N₁₀-nc, Mn↔B₅N₁₀-nc, Fe↔B₅N₁₀-nc, Zn↔B₅N₁₀-nc, W↔B₅N₁₀-nc, and Cd↔B₅N₁₀-nc complexes (Table 1 & Table 2).

Table 1 The amounts of electric potential (E_p/a.u.) and Bader charge (Q/coulomb) through NQR calculation for Cr↔B₅N₁₀-nc, Mn↔B₅N₁₀-nc, and Fe↔B₅N₁₀-nc complexes.

Table 2 The amounts of electric potential (E_p/a.u.) and Bader charge (Q/coulomb) through NQR calculation for Zn↔B₅N₁₀-nc, W↔B₅N₁₀-nc, and Cd↔B₅N₁₀-nc complexes.

Furthermore, in Table 1 & Table 2, the graph of electric potential fluctuation via Bader charge for toxic transition metals of Cr, Mn, Fe, Zn, W, and Cd grabbed by the B₅N₁₀-nc (Figure 1(a-f)) have been assessed. In Table 1 & Table 2 the trapping fluctuation of Cr, Mn, Fe, Zn, W, Cd by B₅N₁₀-nc for sensing the toxic metal, metalloid and nonmetal atoms in the contaminated soil can be observed. The graph of B₅N₁₀-nc is bent by these toxic atoms. The sharpest curves for electric potential were nominated for metal, metalloid and nonmetal atoms trapped by the B₅N₁₀-nc that prove the electron attaining of these elements aided by boron and nitrogen atoms of B₅N₁₀-nc based on the relation coefficient of R² as: Cd↔B₅N₁₀-nc > Zn↔B₅N₁₀-nc ≈ Cr↔B₅N₁₀-nc > Fe↔B₅N₁₀-nc > Mn↔B₅N₁₀-nc > W↔B₅N₁₀-nc (Table 1 & Table 2). The electric potential illustrates how the energy of an adsorbate molecule changes as it approaches, interacts with, and adheres to the surface of an adsorbent. The decrease in electrical potential is due to the significant contribution of electrostatic energy.

3.3 Background & Application of Nuclear Magnetic Resonance (NMR)

The investigation of NMR of high- materials and other correlated-electron systems improved for conventional superconductors and d-band transition metals, alloys, and intermetallic compounds [63].

Magnetic field gradients make it feasible to tag spatial coordinates within a model. The frequencies resonance of most atoms is well segregated from each other which causes NMR to be an element-specific method. Interactions of spins with their local environment direct to spectral alterations that evoke the local geometry and physicochemical states. Therefore, the NMR spectrum of B₅N₁₀-nc for trapping metal, metalloid and nonmetal atoms containing Cr, Mn, Fe, Zn, W, and Cd might illustrate the possibility of B₅N₁₀-nc for sensing and grabbing these toxic elements from contaminated soil toward measuring the isotropic chemical-shielding (CSI) and anisotropic chemical-shielding (CSA) [64,65]:

\[ \sigma_{iso}=(\sigma_{11}+\sigma_{22}+\sigma_{33})/3; \tag{8} \]

\[ \sigma_{aniso}=\sigma_{33}-(\sigma_{22}+\sigma_{11})/2 \tag{9} \]

The NMR quantities of isotropic (σ_iso) and anisotropic shielding tensor (σ_aniso) of Ba, As, Se, Co, Cu, Mo trapped the in the B₅N₁₀-nc towards formation of Cr↔B₅N₁₀-nc, Mn↔B₅N₁₀-nc, Fe↔B₅N₁₀-nc, Zn↔B₅N₁₀-nc, W↔B₅N₁₀-nc, and Cd↔B₅N₁₀-nc complexes was computed by Gaussian 16 revision C.01 program package [55].

Figure 3(a-f) indicated the same desire for shielding factor for boron and nitrogen; however, a remarkable deviation is observed from trapping atoms of Cr (16) (Figure 3a), Mn (16) (Figure 3b), Fe (16) (Figure 3c), Zn (16) (Figure 3d), W (16) (Figure 3e), Cd (16) (Figure 3f) through interaction with boron and nitrogen of B₅N₁₀-nc.

Figure 3 The NMR spectrum for complexes of a) Cr↔B₅N₁₀-nc, b) Mn↔B₅N₁₀-nc, c) Fe↔B₅N₁₀-nc, d) Zn↔B₅N₁₀-nc, e) W↔B₅N₁₀-nc, and f) Cd↔B₅N₁₀-nc using CAM–B3LYP–D3/LANL2DZ.

In Figure 3(a-f), toxic elements of Cr, Mn, Fe, Zn, W, Cd in the complexes of Cr↔B₅N₁₀-nc (Figure 3a), Mn↔B₅N₁₀-nc (Figure 3b), Fe↔B₅N₁₀-nc (Figure 3c), Zn↔B₅N₁₀-nc (Figure 3d), W↔B₅N₁₀-nc (Figure 3e), and Cd↔B₅N₁₀-nc (Figure 3f) describe the oscillation in the chemical shielding during atom capture. Figure 3(a-f) defines the chemical shielding between boron/nitrogen in B₅N₁₀-nc and metal, metalloid and nonmetal atoms. Thus, it may be brought up that the turnover of electron admitting for the captured toxic atoms in the B₅N₁₀-nc is Cd ˃ Zn ˃ Fe ˃ Mn ˃ Cr ≈ W that proves the strength of covalent bond across boron/nitrogen and these elements toward atom catching.

The curves of metal, metalloid, and nonmetal elements of Cr, Mn, Fe, Zn, W, and Cd through the trapping in the B₅N₁₀-nc during atom detection and removal from soil. Probing the central metal with NMR can provide information on the geometrical and electronic structure of transition-metal compounds. Accurate quantum-chemical computations of the salient metal NMR parameters can be a valuable complement to experiments, which are frequently plagued by low sensitivity, poor resolution or other fundamental problems, particularly for quadrupolar nuclei. Current computational approaches are mainly rooted in density functional theory and face different challenges, namely the proper choice of the exchange-correlation functional and the treatment of relativistic, solvation, and dynamical effects.

3.4 Interpreting Infrared (IR) Spectra

Trapping metal, metalloid, and nonmetal elements of Cr, Mn, Fe, Zn, W, and Cd in the B₅N₁₀-nc have been evaluated by IR spectroscopy during atom sensing in soil. The complexes of Cr↔B₅N₁₀-nc (Figure 4a), Mn↔B₅N₁₀-nc (Figure 4b), Fe↔B₅N₁₀-nc (Figure 4c), Zn↔B₅N₁₀-nc (Figure 4d), W↔B₅N₁₀-nc (Figure 4e), and Cd↔B₅N₁₀-nc (Figure 4f) have been analyzed through the IR spectroscopy.

Figure 4 IR spectra for complexes of a) Cr↔B₅N₁₀-nc, b) Mn↔B₅N₁₀-nc, c) Fe↔B₅N₁₀-nc, d) Zn↔B₅N₁₀-nc, e) W↔B₅N₁₀-nc, and f) Cd↔B₅N₁₀-nc complexes.

The graph of Figure 4(a) has been shown the frequency of about 200–1800 cm^-1 for Cr↔B₅N₁₀-nc with several sharp peaks around 655.26, 691.58, and 714.46cm^-1. Then, Figure 4(b) shows the frequency limitation across 200–1100 cm^-1 for Mn↔B₅N₁₀-nc with several sharp peaks around 567.21, 616.88, 623.54, and 680.89 cm^-1. Figure 4(c) indicates the frequency around 1800–1100 cm^-1 for Fe↔B₅N₁₀-nc with one sharp peak around 983.42 cm^-1. Figure 4(d) shows the fluctuation frequency between 50–950 cm^-1 for Zn↔B₅N₁₀-nc with two sharp peaks around 537.66 and 902.68 cm^-1. Figure 4(e) indicates the frequency fluctuation between 200–1400 cm^-1 for W↔B₅N₁₀-nc with several sharp peaks around 582.28, 656.11, 664.63, 723.76, and 798.39 cm^-1. Figure 4(f) shows the frequency range between 100–1600 cm^-1 for Cd↔B₅N₁₀-nc with several sharp peaks around 504.75, 1002.32, and 1233.14cm^-1. Table 3 has described that B₅N₁₀-nc owing to capture transition metals including Cr, Mn, Fe, Zn, W, Cd might be more efficient detector for sensing and catching these elements from soil. For such a purpose, classical infrared spectroscopy can give valuable structural information derived from analysis of the wavenumber shifts undergone by meaningful vibrational modes of the adsorbed molecule, and from the (relative) intensity of the corresponding IR absorption bands.

Table 3 The thermochemical characters of Cr↔B₅N₁₀-nc, Mn↔B₅N₁₀-nc, Fe↔B₅N₁₀-nc, Zn↔B₅N₁₀-nc, W↔B₅N₁₀-nc, and Cd↔B₅N₁₀-nc complexes.

Table 3 introduces the ability of metal, metalloid and nonmetal elements of Cr, Mn, Fe, Zn, W, Cd trapped in the B₅N₁₀-nc through $\Delta\mathrm{G}°_{\mathrm{ads}}$ which is related to the covalent bond between these elements and B₅N₁₀-nc as a potent detector for soil purification.

The trapping process of metal, metalloid and nonmetal elements including Cr, Mn, Fe, Zn, W, Cd in the B₅N₁₀-nc is affirmed by the $\Delta\mathrm{G}°_{\mathrm{ads}}$ quantities:

\[ \Delta\mathrm{G°_{ads}=\Delta G°_{X\leftrightarrow B_5N_{10}-nc}-\left(\Delta G°_{X-grabbed}+\Delta G°_{B_5N_{10}-nc}\right);\quad X=Cr,Mn,Fe,Zn,W,Cd.} \tag{10} \]

The dependence on the size of the atoms during interaction between the adsorbates of the metal, metalloid and nonmetal elements as the electron acceptors and the adsorbent of B₅N₁₀-nc as an electron donor in the complexes of Cr↔B₅N₁₀-nc, Mn↔B₅N₁₀-nc, Fe↔B₅N₁₀-nc, Zn↔B₅N₁₀-nc, W↔B₅N₁₀-nc, and Cd↔B₅N₁₀-nc. Therefore, the selectivity of the metal, metalloid and nonmetal elements by B₅N₁₀-nc (atom sensor) can result as: Cd ˃ Zn ˃ Fe ˃ Cr ˃ Mn ≈ W (Table 3). Regarding the resulting data in Table 3, thermodynamic models are thus used to elucidate selectivity based on the Gibbs free energy of each reaction. The more negative the change in the Gibbs free energy, the more favorable the reaction is. Using this understanding, we can predict the product selectivity of these multiple reversible reaction systems.

To reveal the micro/nano mechanism of the adsorption characteristics for anions, a comprehensive investigation can be conducted, which includes ion adsorption experiments, thermodynamic calculations, and molecular dynamic simulations. The results might indicate that the pH value and concentration of metal cations are the partners in determining anions' adsorption capacity. Furthermore, elevated temperature not only promotes the thermal movement of ions but also decreases the cation concentration and pH value. Besides, to prevent dissociation and volatilization, nitrogen overpressures are required during processing and/or operation at higher temperatures.

4. Conclusion

Metal nanoclusters are a type of ultrasmall nanomaterials with unique physicochemical properties. Novel nanocomposites with exciting new and sometimes exotic properties can be created by combining metal NCs with other functional materials, greatly expanding the range of possible applications. B₅N₁₀-nc can capture metal, metalloid and nonmetal elements from soil because of electrostatic interactions between metal, metalloid and nonmetal elements and B₅N₁₀-nc. The thermochemistry and electromagnetic parameters of Cr, Mn, Fe, Zn, W, and Cd absorbed B₅N₁₀-nc has been illustrated by the DFT method. The consequences have defined that Cr, Mn, Fe, Zn, W, and Cd trapped in B₅N₁₀-nc are relatively fixed, with the most stable adsorption site in the center of the B₅N₁₀-nc system. Catching Cr, Mn, Fe, Zn, W, and Cd in the B₅N₁₀-nc happens due to the chemisorption phenomenon. The n-grabbing behavior can be found in B₅N₁₀-nc after the adsorption of Cr, Mn, Fe, Zn, W, and Cd. The work function of B₅N₁₀-nc has remarkably exhibited the transition metals adsorption with the maximum amount for the Cd ˃ Zn ˃ Fe ˃ Cr ˃ Mn ≈ W -adsorbed B₅N₁₀-nc system. However, a more detailed examination of metal solutions and biomass characteristics can be estimated for the proper understanding of the ionic competition effects. Moreover, it is proposed that transition metals-adsorbed can be employed to design and progress the optoelectronic specification of B₅N₁₀-nc for inventing photoelectric instruments. Soil science knowledge and research significantly contribute to food and nutritional security, human well-being, nature conservancy, and global peace and harmony. Achieving critical SDGs by 2030 can be facilitated by soil restoration and sustainable management.

Acknowledgments

In successfully completing this paper and its research, the author is grateful to Kastamonu University.

Author Contributions

The author did all the research work for this study.

Competing Interests

The authors have declared that no competing interests exist.