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Adsorption profiles of chlorinated industrial gases on metal (Cu, Mn and Ni) doped fullerenes using DFT, QTAIM and NCI analysis

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Nano-clusters are surface-active materials that have sparked a lot of attention among scientists in chemical research. It has found application in medicine, pharmacy, engineering and technology and environmental clean-up. In this study, density functional theory (DFT) was employed to evaluate the potentials of metal-doped (C59Cu, C59Mn, and C59Ni) fullerenes as effective alternative probes for sensing and adsorption of chlorinated organic gases (2,4 Dichloropropionic acid DP, Dichlorodiphenyltrichloroethane (DDT), and β-hexachlorocyclohexane (BH) at the M062x/def2svp level of theory. Our calculations reveal that the doped Cu fullerene surface C59Cu adsorbed DP and DDT excellently well with high negative values for adsorption energies of − 31.96 eV and − 75.56 eV, respectively, whereas C59Mn adsorbed BP with − 68.46 eV energy. The performance of gas adsorption on the surfaces follows the order; C59Cu > C59Mn > C59Ni. The observed changes in HOMO and LUMO energy of the surfaces on complexation with gas molecules are an indication of the sensitivity of surfaces. Strong intermolecular interaction resulting from the natural bond orbital analysis supports surface stability and suitability as adsorbents. The quantum theory of atom in molecules (QTAIM) and non-covalent interaction analysis (NCI) revealed that DP, DDT, and BH adsorption on doped fullerene systems is associated with the closed shell interaction and supports the potential of doped surfaces as effective adsorbents for chlorinated organic compounds.

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The authors wish to thank The Center for High Performance Computing (CHPC), South Africa for providing computational resources for this project and to all the research assistants working with The Computational and Bio-simulation Research Group, Department of Pure and Applied Chemistry, Faculty of Physical Sciences, University of Calabar, Calabar, Nigeria.



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FA: Conception, design, supervision, editing and approval of final manuscript draft. HOE and VA: Data curation, Measurements, review and manuscript Composition, DO: Measurement, analysis and Manuscript writing. HL and ASA: Supervision and resources.

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Correspondence to Fredrick C. Asogwa.

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Asogwa, F.C., Louis, H., Asuquo, V. et al. Adsorption profiles of chlorinated industrial gases on metal (Cu, Mn and Ni) doped fullerenes using DFT, QTAIM and NCI analysis. Chem. Pap. 78, 1303–1316 (2024).

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