Functionalized Ferrocene Enables Selective Electrosorption of Arsenic Oxyanions over Phosphate─A DFT Examination of the Effects of Substitutional Moieties, pH, and Oxidation State.

ABSTRACT: Ferrocene (Fc)/ferrocenium (Fc⁺)-decorated carbon nanotube electrode materials have shown promise for selectively adsorbing arsenic (As) over dissimilar anions like Cl^- and ClO₄^-, and isostructural transition-metal oxyanions for water remediation; however, the competition between same-group oxyanions (such as arsenate vs phosphate) is underexplored and poorly understood. We use ab initio calculations to examine the competitive binding of As(V), P(V), and As(III) to Fc/Fc⁺ with and without functional substitutions (OH, SH, NH₂, COOH, CH₃, C₂H₅, NO₂, and Cl). This work aims to understand factors that induce the selective binding of toxic arsenic over phosphate. We find that ne

SUBMITTER: Nwokonkwo O 

PROVIDER: S-EPMC10530435 | biostudies-literature | 2023 Sep

REPOSITORIES: biostudies-literature