The high potential of the pure and Nb-doped δ-FeOOH (001) surface in the adsorption and degradation of a neurotoxic agent
Identifikátory výsledku
Kód výsledku v 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>
Výsledek na webu
<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>
Alternativní jazyky
Jazyk výsledku
angličtina
Název v původním jazyce
The high potential of the pure and Nb-doped δ-FeOOH (001) surface in the adsorption and degradation of a neurotoxic agent
Popis výsledku v původním jazyce
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
Název v anglickém jazyce
The high potential of the pure and Nb-doped δ-FeOOH (001) surface in the adsorption and degradation of a neurotoxic agent
Popis výsledku anglicky
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
Klasifikace
Druh
J<sub>imp</sub> - Článek v periodiku v databázi Web of Science
CEP obor
—
OECD FORD obor
30108 - Toxicology
Návaznosti výsledku
Projekt
—
Návaznosti
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Ostatní
Rok uplatnění
2024
Kód důvěrnosti údajů
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Údaje specifické pro druh výsledku
Název periodika
Surface Science
ISSN
0039-6028
e-ISSN
1879-2758
Svazek periodika
746
Číslo periodika v rámci svazku
August
Stát vydavatele periodika
NL - Nizozemsko
Počet stran výsledku
9
Strana od-do
"Article number: 122491"
Kód UT WoS článku
001233512000001
EID výsledku v databázi Scopus
2-s2.0-85190786722