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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