How intercalated sodium, copper, and iron cations influence the structural arrangement of zirconium sulfophenylphosphonate layers? Theoretical and experimental points of view
Identifikátory výsledku
Kód výsledku v IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61389013%3A_____%2F19%3A00501615" target="_blank" >RIV/61389013:_____/19:00501615 - isvavai.cz</a>
Nalezeny alternativní kódy
RIV/00216208:11320/19:10405750
Výsledek na webu
<a href="https://pubs.acs.org/doi/10.1021/acs.jpcc.8b08134" target="_blank" >https://pubs.acs.org/doi/10.1021/acs.jpcc.8b08134</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/acs.jpcc.8b08134" target="_blank" >10.1021/acs.jpcc.8b08134</a>
Alternativní jazyky
Jazyk výsledku
angličtina
Název v původním jazyce
How intercalated sodium, copper, and iron cations influence the structural arrangement of zirconium sulfophenylphosphonate layers? Theoretical and experimental points of view
Popis výsledku v původním jazyce
A structural arrangement of sodium, copper, and iron cations intercalated in zirconium 4-sulfophenylphosphonate (ZrSPhP), as a potential material for ion-exchange applications, was suggested by molecular simulation methods. The calculations were focused on a detailed description of the influence of individual cations on mutual positions of the ZrSPhP layers and arrangement of sulfo groups and water molecules. Results of the calculations were compared with experimental measurements (X-ray diffraction, thermogravimetric analysis, and chemical analysis). A very good agreement between the experimental and calculated basal peaks was achieved, and the correspondence for the nonbasal peaks was improved by cell refinement. A model with sodium cations shows that the cations remain immersed between the sulfo groups of the individual sulfo sheets and that the water molecules are homogeneously spread in the interlayer. The copper cations are placed in the interlayer more homogeneously and are shifted from the central part of the interlayer space to the positions close to the sulfo sheets. The iron cations are positioned in the middle of the interlayer. The water molecules remain randomly scattered in the interlayer space, and the sulfo groups are connected with the intercalated cations and water molecules by nonbond interactions.
Název v anglickém jazyce
How intercalated sodium, copper, and iron cations influence the structural arrangement of zirconium sulfophenylphosphonate layers? Theoretical and experimental points of view
Popis výsledku anglicky
A structural arrangement of sodium, copper, and iron cations intercalated in zirconium 4-sulfophenylphosphonate (ZrSPhP), as a potential material for ion-exchange applications, was suggested by molecular simulation methods. The calculations were focused on a detailed description of the influence of individual cations on mutual positions of the ZrSPhP layers and arrangement of sulfo groups and water molecules. Results of the calculations were compared with experimental measurements (X-ray diffraction, thermogravimetric analysis, and chemical analysis). A very good agreement between the experimental and calculated basal peaks was achieved, and the correspondence for the nonbasal peaks was improved by cell refinement. A model with sodium cations shows that the cations remain immersed between the sulfo groups of the individual sulfo sheets and that the water molecules are homogeneously spread in the interlayer. The copper cations are placed in the interlayer more homogeneously and are shifted from the central part of the interlayer space to the positions close to the sulfo sheets. The iron cations are positioned in the middle of the interlayer. The water molecules remain randomly scattered in the interlayer space, and the sulfo groups are connected with the intercalated cations and water molecules by nonbond interactions.
Klasifikace
Druh
J<sub>imp</sub> - Článek v periodiku v databázi Web of Science
CEP obor
—
OECD FORD obor
10402 - Inorganic and nuclear chemistry
Návaznosti výsledku
Projekt
<a href="/cs/project/GA17-10639S" target="_blank" >GA17-10639S: Nanočástice vybraných vrstevnatých látek jako prekurzory pro nanokompozity a anorganicko-organické hybridní materiály</a><br>
Návaznosti
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Ostatní
Rok uplatnění
2019
Kód důvěrnosti údajů
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Údaje specifické pro druh výsledku
Název periodika
Journal of Physical Chemistry C
ISSN
1932-7447
e-ISSN
—
Svazek periodika
123
Číslo periodika v rámci svazku
4
Stát vydavatele periodika
US - Spojené státy americké
Počet stran výsledku
8
Strana od-do
2488-2495
Kód UT WoS článku
000457816600049
EID výsledku v databázi Scopus
2-s2.0-85060907281