A first-principles study on the adsorption properties of phosphorene oxide for pollutant removal from water

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dc.contributor.authorCortes-Arriagada, Diego
dc.contributor.authorBarria, Natacha
dc.contributor.authorOrtega, Daniela E.
dc.contributor.authorAraya-Duran, Ingrid
dc.contributor.authorCamarada, Maria Belen
dc.date.accessioned2025-01-20T21:06:40Z
dc.date.available2025-01-20T21:06:40Z
dc.date.issued2022
dc.description.abstractPhosphorene-based materials have emerged as useful platforms for new technological applications, including their potential implementation in the solid-phase extraction of pollutants. In this study, we implemented a first-principles study to characterize the interactions between water-soluble pollutants and phosphorene oxide (PhosO) at the microscopic level, providing useful mechanistic insights into the role of phosphorene oxidation in its adsorption/removal ability. Continuum/explicit solvent effects were considered to explain the solvent role, and the ALMO-EDA method characterizes the intermolecular forces. Our results show that PhosO significantly adsorbs pollutants on its surface by inner surface adsorption, even under aqueous environments, and provides remarkable adsorption stability for a wide family of water-soluble emerging contaminants (pharmaceuticals, endocrine disruptors, flame retardants, and industrial chemicals) with adsorption energies of 0.53 to 1.17 eV. The stabilizing energy in solution is driven by a balanced contribution of dispersion and electrostatic driving forces (up to 83% of the stabilizing energy), overcompensating all the destabilizing effects from the solvation process and Pauli repulsion. Furthermore, PhosO promotes low pollutant mobility from its surface under water molecules, which are not competitive factors in the adsorption process. In addition, simulations under dynamic conditions show that the electrostatic/dispersion governed mechanism remains stable at room conditions for real-life applications (300 K, 1 atm). Finally, a bandgap increase of 0.73 eV is noted in PhosO upon pollutant adsorption, giving a suitable framework for further sensing applications of contaminants by increasing the metallic character of PhosO. These results expand the understanding of the role of phosphorene oxidation for its use as a removal platform in water treatment technologies. (c) 2022 Elsevier B.V. All rights reserved.
dc.fuente.origenWOS
dc.identifier.doi10.1016/j.molliq.2022.119103
dc.identifier.eissn1873-3166
dc.identifier.issn0167-7322
dc.identifier.urihttps://doi.org/10.1016/j.molliq.2022.119103
dc.identifier.urihttps://repositorio.uc.cl/handle/11534/93363
dc.identifier.wosidWOS:000800378100012
dc.language.isoen
dc.revistaJournal of molecular liquids
dc.rightsacceso restringido
dc.subjectWater pollution
dc.subjectNanotechnology
dc.subjectEnvironmental pollution
dc.subjectSurface science
dc.titleA first-principles study on the adsorption properties of phosphorene oxide for pollutant removal from water
dc.typeartículo
dc.volumen357
sipa.indexWOS
sipa.trazabilidadWOS;2025-01-12
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