DFT Studies on the performance of Pristine and Si-doped Fullerenes (C20 and SiC19) as Adsorbent and Sensor for Methyl Paraben

The research investigated the performances of pristine and Si-doped fullerenes (C20 and SiC19) as an adsorbent and sensor for the removal and detection of methyl paraben (MP) using density functional theory computations. The results indicated that MP interaction with C20 is experimentally impossible, endothermic, and non-spontaneous, suggesting that C20 is not an effective adsorbent for the removal of MP. On the other hand, MP adsorption on the surface of SiC19 is experimentally feasible, exothermic, spontaneous, and thermodynamically reversible, indicating that SiC19 could be a potential adsorbent for the removal of MP. The study also scrutinized the effects of water as the solvent and changing temperature on the thermodynamic parameters. The findings revealed that both parameters do not have any meaningful effects on the interactions in the case of both adsorbents. Additionally, the Frontier Molecular Orbital (FMO) analysis showed that SiC19is more conductive than C20. Moreover, the bandgap of C20 did not experience significant changes during the adsorption process, while the bandgap of SiC19 decreased from 5.840 eV to 3.270 eV. This implies that Si-doped fullerene can be utilized as a good electrocatalytic modifier for the electrochemical detection of methyl paraben. In conclusion, the research provides valuable insights into the potential use of Si-doped fullerene (SiC19) as an effective adsorbent and sensor for the removal and detection of methyl paraben.