Ionic Conductivity in Ti-Doped KFeO2: Experiment and Mathematical Modeling
Natalia V Proskurnina
1
,
V. I. Voronin
1
,
Georgi Sh. Shekhtman
2
,
Larisa N Maskaeva
3
,
Artem Kabanov
4
,
Vladislav A. Blatov
4, 5
1
Publication type: Journal Article
Publication date: 2017-09-20
scimago Q1
wos Q3
SJR: 0.914
CiteScore: 6.2
Impact factor: 3.2
ISSN: 19327447, 19327455
Surfaces, Coatings and Films
Electronic, Optical and Magnetic Materials
Physical and Theoretical Chemistry
General Energy
Abstract
The structure peculiarities of K0.9Fe0.9Ti0.1O2 that favor the emergence of a superionic state have been studied using neutron powder diffraction data as a function of temperature. The migration paths in the structure of both undoped and doped potassium ferrite were modeled by topological (tiling) and DFT methods. It is shown that heating of the low-temperature phase leads to increase of the ionic conductivity thanks to widening the migration channels and the appearance of thermally induced cation vacancies. The calculated migration barrier is found to not exceed 0.3 eV/ion in all phases, which is consistent with the experimental data. Doping also increases the ionic conductivity, but up to about 10% of Ti only; then the experimental activation energy even increases. The DFT modeling shows that it can be caused by growth of the regions unavailable for the mobile cations; the regions are formed around the dopant atoms.
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GOST
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Proskurnina N. V. et al. Ionic Conductivity in Ti-Doped KFeO2: Experiment and Mathematical Modeling // Journal of Physical Chemistry C. 2017. Vol. 121. No. 39. pp. 21128-21135.
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Proskurnina N. V., Voronin V. I., Shekhtman G. S., Maskaeva L. N., Kabanova N. A., Kabanov A., Blatov V. A. Ionic Conductivity in Ti-Doped KFeO2: Experiment and Mathematical Modeling // Journal of Physical Chemistry C. 2017. Vol. 121. No. 39. pp. 21128-21135.
Cite this
RIS
Copy
TY - JOUR
DO - 10.1021/acs.jpcc.7b05164
UR - https://doi.org/10.1021/acs.jpcc.7b05164
TI - Ionic Conductivity in Ti-Doped KFeO2: Experiment and Mathematical Modeling
T2 - Journal of Physical Chemistry C
AU - Proskurnina, Natalia V
AU - Voronin, V. I.
AU - Shekhtman, Georgi Sh.
AU - Maskaeva, Larisa N
AU - Kabanova, Natalia A.
AU - Kabanov, Artem
AU - Blatov, Vladislav A.
PY - 2017
DA - 2017/09/20
PB - American Chemical Society (ACS)
SP - 21128-21135
IS - 39
VL - 121
SN - 1932-7447
SN - 1932-7455
ER -
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BibTex (up to 50 authors)
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@article{2017_Proskurnina,
author = {Natalia V Proskurnina and V. I. Voronin and Georgi Sh. Shekhtman and Larisa N Maskaeva and Natalia A. Kabanova and Artem Kabanov and Vladislav A. Blatov},
title = {Ionic Conductivity in Ti-Doped KFeO2: Experiment and Mathematical Modeling},
journal = {Journal of Physical Chemistry C},
year = {2017},
volume = {121},
publisher = {American Chemical Society (ACS)},
month = {sep},
url = {https://doi.org/10.1021/acs.jpcc.7b05164},
number = {39},
pages = {21128--21135},
doi = {10.1021/acs.jpcc.7b05164}
}
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MLA
Copy
Proskurnina, Natalia V., et al. “Ionic Conductivity in Ti-Doped KFeO2: Experiment and Mathematical Modeling.” Journal of Physical Chemistry C, vol. 121, no. 39, Sep. 2017, pp. 21128-21135. https://doi.org/10.1021/acs.jpcc.7b05164.