Promising sensors for pharmaceutical pollutant adsorption using Clar’s goblet-based 2D membranes

Abstract

This study focuses on the design of new 2D membranes from connected Clar’s Goblet as a potential sensor for pharmaceutical pollutants, specifically the painkiller drugs aspirin, paracetamol, ibuprofen, and diclofenac. The electronic, optical, and interaction properties are investigated using density functional theory calculations. The Clar’s Goblet membranes (CGMs) that were chosen are semiconductors with an energy gap of around 1.5 eV, according to energy gap calculations and density of states. Molecular electrostatic potential (ESP) analysis shows that CGMs have electrophilic and nucleophilic sites, suggesting their suitability for interacting with pharmaceutical pollutants. The adsorption energies confirm the chemical adsorption of pharmaceutical pollutants with diclofenac showing the strongest adsorption. The UV–Vis absorption spectra of CGMs-drug complexes are analyzed, revealing a redshift compared to the absorption spectrum of CGMs alone, confirming the adsorption of these drugs. Further analysis using hole/electron examinations indicates that the type of excitation is local excitation rather than charge transfer excitation. This study quantitatively characterized hole and electron distribution in excited states using various indices. The analysis revealed local excitation transitions and significant charge transfer between the CGMs molecule and pharmaceutical pollutants. Additionally, non-covalent interaction analysis indicates the presence of van der Waals interactions, highlighting the adsorption behavior of the drugs. These results demonstrate the potential of CGMs as a highly sensitive sensor for pharmaceutical pollutants.