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251010s2025 xx |||||o 00| ||eng c |
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|a 10.1021/acs.langmuir.5c04136
|2 doi
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|a eng
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|a Brumovský, Miroslav
|e verfasserin
|4 aut
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|a Mechanism of Increased Retention of Atomic Hydrogen on Moderately Sulfidated Zero-Valent Iron Surfaces
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|c 2025
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|a Text
|b txt
|2 rdacontent
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|a ƒaComputermedien
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|2 rdamedia
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|a ƒa Online-Ressource
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|a Date Revised 21.10.2025
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|a published: Print-Electronic
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|a Citation Status PubMed-not-MEDLINE
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|a Sulfidation represents a promising approach to increase the reactivity, selectivity, and longevity of zero-valent iron (ZVI) in groundwater remediation applications. Recent studies suggest that reductive reactions mediated via adsorbed H* may dominate the degradation of prominent contaminants, such as chlorinated ethenes, on sulfidated ZVI (S-ZVI) surfaces with moderate S coverage, challenging the initially proposed major role of direct electron transfer. This study employs density functional theory to investigate how S coverage and surface corrosion influence H* formation, stability, mobility, and recombination at S-ZVI surfaces at atomic resolution. Our calculations reveal that sulfidation suppresses water adsorption and H* formation via water dissociation, while also weakening H* adsorption affinity on ZVI. However, as surface oxidation also hinders H* adsorption and promotes H* recombination, S-ZVI with moderate (∼14 monolayer) S coverage retains more reduced Fe sites, which are favorable for H* adsorption, compared to the corroded ZVI surface. Adsorbed H* at the reduced Fe sites exhibits restricted mobility near S atoms, limiting H* recombination and increasing its availability for contaminant degradation. These findings provide a fundamental mechanistic understanding of increased H* retention at S-ZVI surfaces with moderate S coverage, with implications for the role of H*-mediated reactions in these systems
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|a Journal Article
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|a Tunega, Daniel
|e verfasserin
|4 aut
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|i Enthalten in
|t Langmuir : the ACS journal of surfaces and colloids
|d 1985
|g 41(2025), 41 vom: 21. Okt., Seite 28193-28206
|w (DE-627)NLM098181009
|x 1520-5827
|7 nnas
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|g volume:41
|g year:2025
|g number:41
|g day:21
|g month:10
|g pages:28193-28206
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|u http://dx.doi.org/10.1021/acs.langmuir.5c04136
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