Abstract

Pharmaceutical wastewater, especially that containing analgesic pollutants, presents a significant environmental challenge, necessitating the development of advanced sewage treatment strategies to mitigate their persistence in municipal systems. This study explores a novel approach to this issue by employing density functional theory (DFT) to evaluate the potential of a phosphorene monolayer in removing and sensing persistent pollutants such as Carbamazepine, Metformin, and Paracetamol from the environment. To assess the monolayer’s suitability for molecular sensing and capture, optimized geometries, interaction energies, and electronic band structures were analyzed. The molecular adsorption of these pollutants was found to affect the electronic band gap of pristine phosphorene, indicating its potential for detection. These findings underscore the promise of phosphorene monolayers as a smart sensing nanomaterial.

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