Exploring the Nature of Interaction and Stability between Water-Soluble Arsenic Pollutants and Metal–Phosphorene Hybrids: A Density Functional Theory Study
Abstract
To search for new uptake platforms for the removal of highly toxic and mobile arsenite [or trivalent arsenic, As(OH)3], we theoretically investigate the adsorption properties of intrinsic and metal-doped phosphorene nanoadsorbents. The doping of phosphorene with Ni or Cu atoms remarkably increases the uptake stability of arsenite at water environments compared to intrinsic phosphorene, with a weak competition of H2O molecules by the adsorption sites, where the adatom doping of phosphorene allows obtaining better uptake performance compared to the substitutional doping. The uptake is explained by a strong inner-sphere surface complexation, which is dominated by permanent electrostatic physical effects. Hydroxide anions show strong competitive adsorption compared to H2O and arsenite; thus, the straightforward recovery of the nanoadsorbents could be reached after removal by treatment at high pH solutions. Therefore, metal-doped phosphorene hybrids could serve as superior nanoadsorbents for arsenic separation from water by adsorption in solid phases.
Más información
Título de la Revista: | The Journal of Physical Chemistry A |
Volumen: | 124 |
Editorial: | ACS |
Fecha de publicación: | 2020 |
Página de inicio: | 3662 |
Página final: | 3671 |
URL: | https://pubs.acs.org/doi/abs/10.1021/acs.jpca.0c00532 |
DOI: |
10.1021/acs.jpca.0c00532 |
Notas: | ISI/SCOPUS |