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

• Published in: Diamond and related materials 2024-12, p.111915, Article 111915
• Main Authors: Obaidullah, Ahmad J., Alhowyan, Adel, Mahdi, Wael A.
• Format: Article
• Language: English
• Subjects: Adsorption; Barbiturates; Density functional theory (DFT); Fullerene C24; Primidone
• ISSN: 0925-9635
• DOI: 10.1016/j.diamond.2024.111915

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. [Display omitted] •Enhanced Adsorption for Pollution Control: Silicon-doped fullerene (Si-C23) shows significantly stronger adsorption properties than pristine fullerene (C24), with an adsorption energy of -71.79 kJ/mol, positioning it as a highly effective material for removing pharmaceutical contaminants like primidone from wastewater.•Rapid Sensor Response: The Si-C23 fullerene demonstrates a remarkably short recovery time (8.5×10-11 seconds) in aqueous environments, highlighting its suitability for use in electrochemical sensors that require rapid, reliable detection of environmental pollutants.•Improved Electrical Conductivity: Silicon doping reduces the HOMO-LUMO gap of fullerene, enhancing its electrical conductivity. This characteristic makes Si-C23 a promising candidate for developing high-performance, sensitive electronic sensors.•Stable and Efficient Adsorption Mechanism: Conformer-A of the primidone/Si-C23 complex exhibits superior stability and thermodynamic favorability in water, with a Gibbs free energy change of -195.65 kJ/mol, ensuring long-term retention of contaminants in water treatment applications.