Nano-based Materials for Environmental Soil Remediation due to Noxious Transition Metals Removal: Structural, Electromagnetic and Thermodynamic Analysis by DFT Outlook

Editorial Board PCSS Journal; Fatemeh Mollaamin

doi:10.15330/pcss.26.4.833-843

Authors

Fatemeh Mollaamin Department of Biomedical Engineering, Faculty of Engineering and Architecture, Kastamonu University, Kastamonu, Turkey

DOI:

https://doi.org/10.15330/pcss.26.4.833-843

Keywords:

Soil contamination, B5N10-nc, molecular modeling, nanomaterial, DFT

Abstract

The target of this research is removing transition metals of Cr, Mn, Fe, Zn, W, Cd from soil due to nanomaterial-based gallium nitride nanocage (B₅N₁₀-nc). The electromagnetic and thermodynamic attributes of toxic transition metals trapped in B₅N₁₀-nc was depicted by materials modeling. 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 and d states of Cr, Mn, Fe, Zn, W, Cd in X↔ B₅N₁₀-nc complexes. 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.

References

Changfeng Li, et el., A Review on Heavy Metals Contamination in Soil: Effects, Sources, and Remediation Techniques. Soil and Sediment Contamination: An International Journal, 28 (4), 380 (2019); https://doi.org/10.1080/15320383.2019.1592108.

Z. He, et el., Heavy Metal Contamination of Soils: Sources, Indicators, and Assessment, Journal of Environmental Indicators, 9, 17 (2015).

risk assessment of mercury in kindergarten dust. Atmos. Environ. 73, 169 (2013); https://doi.org/10.1016/j.atmosenv.2013.03.017.

G.Y. Sun, et el., Geochemical assessment of agricultural soil: A case study in Songnen-Plain (Northeastern China). Catena, 111, 56 (2013);. https://doi.org/10.1016/j.catena.2013.06.026.

O. Morton-Bermea, et el., Assessment of heavy metal pollution in urban topsoils from the metropolitan area of Mexico City. J. Geochem. Explor. 101, 218(2009); https://doi.org/10.1016/j.gexplo.2008.07.002.

K. Ji, et al. Assessment of exposure to heavy metals and health risks among residents near abandoned metal mines in Goseong, Korea. Environ. Pollut. 178, 322 (2013); https://doi.org/10.1016/j.envpol.2013.03.031.

S. Kim, et el., The effect of exposure factors on the concentration of heavy metals in residents near abandoned metal mines. J. Prev. Med. Public Health, 44, 41(2011); https://doi.org/10.3961/jpmph.2011.44.1.41.

G.V. Motuzova, et el., Soil contamination with heavy metals as a potential and real risk to the environment, Journal of Geochemical Exploration, 144, Part B, 241 (2014); https://doi.org/10.1016/j.gexplo.2014.01.026.

N.H. Al-Makishah, M.A. Taleb, & M.A. Barakat, Arsenic bioaccumulation in arsenic-contaminated soil: a review. Chem. Pap., 74, 2743 (2020); https://doi.org/10.1007/s11696-020-01122-4.

Giovana Poggere, et el., Soil contamination by copper: Sources, ecological risks, and mitigation strategies in Brazil, Journal of Trace Elements and Minerals, 4, 100059 (2023); https://doi.org/10.1016/j.jtemin.2023.100059.

Miao Jiang, et el., Technologies for the cobalt-contaminated soil remediation: A review, Science of The Total Environment, 813, 151908 (2022); https://doi.org/10.1016/j.scitotenv.2021.151908.

Evandro B. da Silva, et el., Background concentrations of trace metals As, Ba, Cd, Co, Cu, Ni, Pb, Se, and Zn in 214 Florida urban soils: Different cities and land uses, Environmental Pollution, 264, 114737 (2010); https://doi.org/10.1016/j.envpol.2020.114737.

F. Mollaamin, Features of parametric point nuclear magnetic resonance of metals implantation on boron nitride nanotube by density functional theory/electron paramagnetic resonance. Journal of Computational and Theoretical Nanoscience, 11(11), 2393 (2014); https://doi.org/10.1166/jctn.2014.3653.

F. Mollaamin, et el., Computational Modelling of Boron Nitride Nanosheet for Detecting and Trapping of Water Contaminant. Russ. J. Phys. Chem. B, 18, 67 (2024); https://doi.org/10.1134/S1990793124010330.

R.S. Bangari, et el., Fe3O4-functionalized boron nitride nanosheets as novel adsorbents for removal of arsenic(III) from contaminated water. ACS Omega, 5 (18) 10301 (2020); https://doi.org/10.1021/acsomega.9b04295.

G. Henkelman, A. Arnaldsson, and H Jónsson, A fast and robust algorithm for Bader decomposition of charge density, Computational Materials Science 36(3), 354(2006); https://doi.org/10.1016/j.commatsci.2005.04.010.

J.P. Perdew, K. Burke, M. Ernzerhof, Generalized gradient approximation made simple. Phys. Rev. Lett., 77, 3865 (1996); https://doi.org/10.1103/PhysRevLett.77.3865.

W. Kohn, L. J. Sham, Self-Consistent Equations Including Exchange and Correlation Effects. Phys. Rev., 140, A1133(1965); https://doi.org/10.1103/PhysRev.140.A1133.

C. Lee, W. Yang, R.G. Parr, Development of the Colle–Salvetti correlation-energy formula into a functional of the electron density. Phys Rev B, 37,785 (1988); https://doi.org/10.1103/PhysRevB.37.785.

Takeshi Yanai, David P Tew, Nicholas C Handy, A new hybrid exchange–correlation functional using the Coulomb-attenuating method (CAM-B3LYP), Chemical Physics Letters, 393 (1–3), 51 (2004); https://doi.org/10.1016/j.cplett.2004.06.011.

S. Grimme, J. Antony, S. Ehrlich, H. Krieg, A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu, J Chem Phys. 132(15),154104 (2010); https://doi.org/10.1063/1.3382344.

S. Grimme, S. Ehrlich, L. Goerigk, Effect of the damping function in dispersion corrected density functional theory. J Comput Chem, 32(7), 1456 (2011); https://doi.org/10.1002/jcc.21759.

M.J. Frisch, et al. Gaussian 16, Revision C.01, Gaussian, Inc., Wallingford CT, 2016.

Dennington, Roy; Keith, Todd A.; Millam, John M., GaussView, Version 6.06.16, Semichem Inc., Shawnee Mission, KS, (2016).

V.K. Ahluwalia, Nuclear Quadrupole Resonance (NQR) Spectroscopy. In: Instrumental Methods of Chemical Analysis. Springer, Cham. (2023); https://doi.org/10.1007/978-3-031-38355-7_30.

Young, Hugh A., Freedman, Roger D. Sears and Zemansky's University Physics with Modern Physics (13th ed.). Boston: Addison-Wesley. 754, (2012);

I.P. Gerothanassis, T. Kupka, New Insights into Nuclear Magnetic Resonance (NMR) Spectroscopy. Molecules, 30, 1500 (2025); https://doi.org/10.3390/molecules30071500.

M.T. Caccamo, et el., Infrared spectroscopy analysis of montmorillonite thermal effects. IOP Conf. Ser.: Mater. Sci. Eng. 777, 012002 (2020); https://doi.org/10.1088/1757-899X/777/1/012002.