How intercalated sodium, copper, and iron cations influence the structural arrangement of zirconium sulfophenylphosphonate layers? Theoretical and experimental points of view
The result's identifiers
Result code in 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>
Alternative codes found
RIV/00216208:11320/19:10405750
Result on the web
<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>
Alternative languages
Result language
angličtina
Original language name
How intercalated sodium, copper, and iron cations influence the structural arrangement of zirconium sulfophenylphosphonate layers? Theoretical and experimental points of view
Original language description
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.
Czech name
—
Czech description
—
Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
—
OECD FORD branch
10402 - Inorganic and nuclear chemistry
Result continuities
Project
<a href="/en/project/GA17-10639S" target="_blank" >GA17-10639S: Nanoparticles of selected layered compounds as precursors for nanocomposites and inorganic-organic hybrid materials</a><br>
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2019
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of Physical Chemistry C
ISSN
1932-7447
e-ISSN
—
Volume of the periodical
123
Issue of the periodical within the volume
4
Country of publishing house
US - UNITED STATES
Number of pages
8
Pages from-to
2488-2495
UT code for WoS article
000457816600049
EID of the result in the Scopus database
2-s2.0-85060907281