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Exploring the Nature of Interaction and Stability between Water-Soluble Arsenic Pollutants and Metal–Phosphorene Hybrids: A Density Functional Theory Study
journal contribution
posted on 2020-04-22, 21:04 authored by Daniela
E. Ortega, Diego Cortés-ArriagadaTo
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.
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metal-doped phosphorene hybridsadsorption siteswater environmentsHydroxide anions showinner-sphere surface complexationuptake performanceadatom dopingremovaluptake platformsuptake stabilityWater-Soluble Arsenic PollutantsH 2 ODensity Functional Theory Studyadsorption propertiesH 2 O moleculessubstitutional dopingpH solutionstrivalent arsenicCu atomsarsenitemetal-doped phosphorene nanoadsorbentsarsenic separation