Structures and Properties of As(OH)₃ Adsorption Complexes on Hydrated Mackinawite (FeS) Surfaces: A DFT-D2 Study.

ABSTRACT: Reactive mineral-water interfaces exert control on the bioavailability of contaminant arsenic species in natural aqueous systems. However, the ability to accurately predict As surface complexation is limited by the lack of molecular-level understanding of As-water-mineral interactions. In the present study, we report the structures and properties of the adsorption complexes of arsenous acid (As(OH)₃) on hydrated mackinawite (FeS) surfaces, obtained from density functional theory (DFT) calculations. The fundamental aspects of the adsorption, including the registries of the adsorption complexes, adsorption energies, and structural parameters are presented. The FeS surfaces are shown to be stabilized by hydration, as is perhaps to be expected because the adsorbed water molecules st

SUBMITTER: Dzade NY 

PROVIDER: S-EPMC5362745 | biostudies-literature | 2017 Mar

REPOSITORIES: biostudies-literature