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 s

SUBMITTER: Sakr MAS 

PROVIDER: S-EPMC10776697 | biostudies-literature | 2024 Jan

REPOSITORIES: biostudies-literature