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

Fredrick C. Asogwa, Hitler Louis, Veronica Asuquo, Henry O. Edet, Daniel Oche, and Adedapo S. Adeyinka

Computational and Bio-Simulation Research Group, University of Calabar, Calabar, Nigeria



Received: 29 May 2023  Accepted: 19 October 2023


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.

Keywords: Adsorption; Fullerene; Doping; DFT; Organochloride

Full paper is available at

DOI: 10.1007/s11696-023-03167-7


Chemical Papers 78 (2) 1303–1316 (2024)

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