Pristine and Si-doped fullerene-C24 as a novel nanosorbent for the adsorption and removal of primidone from wastewater: A DFT study

Identifying and removing pharmaceutical pollutants from wastewater is a pressing environmental challenge. This study explores the adsorption potential of pristine fullerene C24 and silicon-doped fullerene C24 (SiC23) nanocages for the anticonvulsant drug primidone, employing density functional theory (DFT) calculations in both gas and aqueous phases. Structural optimization, molecular orbital analysis, and thermodynamic evaluations were performed to assess the primidone-fullerene interactions' adsorption energy, electronic properties, and thermodynamic feasibility. Silicon doping significantly enhanced the electronic properties of fullerene, reducing the energy gap and improving conductivity, making silicon-doped fullerene a promising candidate for sensor applications. Adsorption studies revealed that the C24 nanocage exhibited superior adsorption performance, with higher adsorption energy and stronger thermodynamic favorability in both environments. In contrast, the SiC23 demonstrated faster recovery times and better suitability for electrochemical sensor applications. These findings provide a basis for designing advanced nanosorbents and sensors for pharmaceutical pollutant management, contributing to environmental sustainability and public health.