The high potential of the pure and Nb-doped δ-FeOOH (001) surface in the adsorption and degradation of a neurotoxic agent
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F62690094%3A18450%2F24%3A50021452" target="_blank" >RIV/62690094:18450/24:50021452 - isvavai.cz</a>
Result on the web
<a href="https://www.sciencedirect.com/science/article/pii/S0039602824000426?via%3Dihub" target="_blank" >https://www.sciencedirect.com/science/article/pii/S0039602824000426?via%3Dihub</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.susc.2024.122491" target="_blank" >10.1016/j.susc.2024.122491</a>
Alternative languages
Result language
angličtina
Original language name
The high potential of the pure and Nb-doped δ-FeOOH (001) surface in the adsorption and degradation of a neurotoxic agent
Original language description
The adsorption and degradation of the Soman molecule (Pinacolyl methylphosphonofluoridate, C7H16FO2P) was investigated using the pure and Nb-doped δ-FeOOH (001) surfaces with density functional theory (DFT) calculations. We verified the Soman molecule adsorb on pure and doped surface through interaction preferably via interaction between phosphoryl oxygen (P = O) and hydroxyl groups from surface. The degradation of the Soman molecule on the δ-FeOOH and Nb-δ-FeOOH (001) surfaces was evaluated by the study of the reaction path, were found one transition state for both surfaces, corresponding to a maximum stretch of F-P = O group from Soman molecule and the bond breaking of hydroxyl group bonded to Fe/Nb. The activation energies found are 16.58 and 8.80 kcal/mol to pure and doped surface, respectively. The obtained products consisted of a negatively charged pinacolyl methylphosphonate molecule and HF molecule adsorbed on the positively charged surface. Both δ-FeOOH and Nb-δ-FeOOH (001) surfaces show great potential to adsorb and degrade the Soman neurotoxic agent, however the presence of Nb further favors the process. © 2024
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
30108 - Toxicology
Result continuities
Project
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Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2024
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Surface Science
ISSN
0039-6028
e-ISSN
1879-2758
Volume of the periodical
746
Issue of the periodical within the volume
August
Country of publishing house
NL - THE KINGDOM OF THE NETHERLANDS
Number of pages
9
Pages from-to
"Article number: 122491"
UT code for WoS article
001233512000001
EID of the result in the Scopus database
2-s2.0-85190786722