Intrinsic Effects of Sulfidation on the Reactivity of Zero-Valent Iron With Trichloroethene: A DFT Study.

ABSTRACT: Sulfidation represents a promising approach to enhance the selectivity and longevity of zero-valent iron (ZVI) in water treatment, particularly for nanoscale ZVI (nZVI). While previous mechanistic studies have primarily concentrated on the impact of sulfidation on the (n)ZVI hydrophobicity, the fundamental effects of sulfidation on the (n)ZVI reactivity with target contaminants remain poorly understood. Herein, we employed density functional theory to elucidate reaction mechanisms of trichloroethene (TCE) dechlorination at various (n)ZVI surface models, ranging from pristine Fe⁰ to regularly sulfidated Fe surfaces. Our findings indicate that sulfidation intrinsically hinders the TCE dechlorination by (n)ZVI, which aligns with prior observations of sulfur poisoning in transition

SUBMITTER: Brumovsky M 

PROVIDER: S-EPMC10626624 | biostudies-literature | 2023 Nov

REPOSITORIES: biostudies-literature