Mechanism of Increased Retention of Atomic Hydrogen on Moderately Sulfidated Zero-Valent Iron Surfaces
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989592%3A15640%2F25%3A73632073" target="_blank" >RIV/61989592:15640/25:73632073 - isvavai.cz</a>
Result on the web
<a href="https://pubs.acs.org/doi/10.1021/acs.langmuir.5c04136" target="_blank" >https://pubs.acs.org/doi/10.1021/acs.langmuir.5c04136</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/acs.langmuir.5c04136" target="_blank" >10.1021/acs.langmuir.5c04136</a>
Alternative languages
Result language
angličtina
Original language name
Mechanism of Increased Retention of Atomic Hydrogen on Moderately Sulfidated Zero-Valent Iron Surfaces
Original language description
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 (similar to 1 4 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.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10403 - Physical chemistry
Result continuities
Project
<a href="/en/project/EH22_008%2F0004587" target="_blank" >EH22_008/0004587: Technology Beyond Nanoscale</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Others
Publication year
2025
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
LANGMUIR
ISSN
0743-7463
e-ISSN
1520-5827
Volume of the periodical
41
Issue of the periodical within the volume
41
Country of publishing house
US - UNITED STATES
Number of pages
14
Pages from-to
"28193–28206"
UT code for WoS article
001590476300001
EID of the result in the Scopus database
2-s2.0-105019079354