DFT analysis of the adsorption of bisphenol A (BPA) on pristine and oxidized phosphorene

Bisphenol A is an endocrine disruptor that may cause harmful effects on human health. Some residues of this compound have been found in water bodies, alerting for its possible risk as an environmental pollutant. Thus, this work proposes the use of pristine and oxidized phosphorene as removers of bisphenol A, through an adsorption mechanism. Our results indicate that the main interactions exhibited by the complexes are hydrogen bonds, van der Waals, and n-π stacking. All complexes show adsorption energies less than -1.08 eV for the gas phase, and -0.65 eV for the aqueous environment, suggesting that the models may be good capturers of this pollutant. According to the electronic properties, the systems are good donators/acceptors of charge; likewise, they are suitable to sense bisphenol A, because of their changes in |LUMO-HOMO| gap energy. The values obtained suggest that the number of oxygen atoms in the models is important for their adsorption capabilities; hence, the modulation in the oxidation is significant to enhance such properties.

Density functional theory calculations were implemented at the PBE-D3/TZVP level of theory in the ORCA 5.0 program, to evaluate the adsorption of bisphenol A on pristine and oxidized phosphorene models and propose the last as removers of this molecule. The visualization of the structures was done in the VMD code.