A DFT study for volatile gas adsorption of surface modifications of carbon based fullerenes through mono doping and co doping.

In this study, density functional calculations were employed to investigate the adsorption behavior of C6H6 and CH2O gas pollutants on tailored fullerene C60 surfaces. All optimizations and calculations were carried out at the DFT/ωB97XD/6-311 + + g(d, p)/LANL2DZ computational method. To inquire into the intricacies of gas adsorption, various computational analyses were utilized for electronic properties, phenomena of adsorption, and nature of interactions amongst others. From structural analysis, slight changes were observed in the cage-like structures upon adsorption. In addition, a decrease was seen in CH2O gas molecule adsorption, indicating enhanced stability. In most cases, the complexes showcased negative λ1/λ3 ratio values, suggesting a strong presence of intermolecular interactions. To gain insight into the strength of adsorption, adsorption energy was calculated. The phenomena of adsorption observed in most cases is chemisorption, following an increasing order of Ni-Cu-C60 < Ni-Fe-C60 < Ni-Zn-C60, indicating that Ni-Zn-C60 surface possesses the best adsorption potency among its studied counterparts. Recovery time are within a considerable range, thereby creating easy recovery of the gases for reusability of the surfaces. Hence, the potential of the tailored fullerene C60 surface as a stable and promising adsorbent material for C6H6 and CH2O gas pollutants is confirmed and can be considered while preparing the design and engineering of a detector or sensor for C6H6 and CH2O gas pollutants.