Polytechnic (Sep 2024)

In silico engineering of fullerene-like Al12N12 nanostructured for the adsorption of PH3, NH3, and COCl2 industrial affili-ate gases

  • Ededet A. Eno,
  • Eban L. Kechi,
  • Favour A. Nduoma,
  • Henry O. Edet

DOI
https://doi.org/10.59341/2707-7799.1828
Journal volume & issue
Vol. 14, no. 1
pp. 117 – 126

Abstract

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The prevalent health hazards as well as environmental threats posed by industrial affiliate gases have become a point of concern to scientists today, this study explores the use of fullerene-like Al12N12 nanostructured for the adsorption of PH3 NH3 and COCl2. Density Functional Theory (DFT) at the M06-2X/6-311+G (d, p) level of theory was utilized, in the detection of the adsorption properties of Al12N12 for PH3, NH3, and COCl2 gases. The findings indicate that Al12N12exhibits high stability and suitability in gas adsorption applications. As confirmed by the frontier molecular orbitals (FMO) analysis which demonstrates the energy gap ranging from 5.4591 eV to 6.1360 eV accrediting to its higher electrical conductivity and stability of the modified nanomaterial in gas adsorption. The adsorption energy on the studied nanomaterial shows to chemosorption with negative adsorption energy values following a trend according to their increased adsorption potential -0.4427 eV < -0.7978 eV < -0.8247 eV < -0.8253 eV < -1.6666 eV, corresponding to AlN_COCl2 Al@Cl < AlN_COCl2 Al@O < AlN_PH3 (Al@P) < AlN_PH3 N@P < AlN_NH3(Al@N) pinpointing AlN_NH3(Al@N) as the most effective material in gas sensing specifically NH3. AIM analysis also confirmed non-covalent interaction with a density of electron values ranging from 0.0104 to 0.0567. Al12N12 can therefore be utilized for gas detection and adsorption. The adsorption energy, energy gap, and the quantum theory of atom-in-molecules (QTAIM) results for all the studied complexes consistently indicate that the adsorption of PH3, NH3, and COCl2 on Al12N12 nanomaterial is promising. The M06-2X, B97XD, and PBE0 functionals were used for adsorption computational comparison along with the 6-311++G (d, p) basis set. Our results indicate that adsorption energies for PBE0 functional are more negative than those of the M06-2X and ώB97XD functionals which reveals that PBE0 functional shows better performance in evaluation of such weak interactions. Thermodynamically the adsorption sites for PH3, NH3, and COCl2 are reported to be stable and exothermic. Hence, Al12N12 can detect and adsorb studied gases.

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