Ionic Conductivity in Ti-Doped KFeO2: Experiment and Mathematical Modeling / Proskurnina Natalia V.,Voronin Vladimir I.,Shekhtman Georgi Sh.,Maskaeva Larisa N.,Kabanova Natalia A.,Kabanov Artem A.,Blatov Vladislav A. // JOURNAL OF PHYSICAL CHEMISTRY C. - 2017. - V. 121, l. 39. - P. 21128-21135.

ISSN/EISSN:

1932-7447 / нет данных

Type:

Article

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.

Author keywords:

SOLID-STATE ELECTROLYTES; CRYSTAL-STRUCTURES; LITHIUM BATTERIES; ENERGY; KALO2; MECHANISMS; TILINGS; POINTS; SYSTEM; PATHS

DOI:

10.1021/acs.jpcc.7b05164

Web of Science ID:

ISI:000412716300005

Соавторы в МНС:

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Другие поля

Поле	Значение
Month	OCT 5
Publisher	AMER CHEMICAL SOC
Address	1155 16TH ST, NW, WASHINGTON, DC 20036 USA
Language	English
Keywords-Plus	SOLID-STATE ELECTROLYTES; CRYSTAL-STRUCTURES; LITHIUM BATTERIES; ENERGY; KALO2; MECHANISMS; TILINGS; POINTS; SYSTEM; PATHS
Research-Areas	Chemistry; Science \& Technology - Other Topics; Materials Science
Web-of-Science-Categories	Chemistry, Physical; Nanoscience \& Nanotechnology; Materials Science, Multidisciplinary
Author-Email	blatov@samsu.ru
ORCID-Numbers	Blatov, Vladislav/0000-0002-4048-7218
Funding-Acknowledgement	IMP Neutron Material Science Complex within the state assignment of FASO of Russia {[}01201463334]; Russian Ministry of Science and Education {[}14.B25.31.0005, 3.7626.2017/9.10]; Russian Foundation for Basic Research {[}14-0397034, 15-43-02194]
Funding-Text	This work was supported by the IMP Neutron Material Science Complex within the state assignment of FASO of Russia (theme ``Flux{''} No. 01201463334). The work was partially supported by the Russian Ministry of Science and Education with grants No. 14.B25.31.0005 and 3.7626.2017/9.10, and Russian Foundation for Basic Research with grants No. 14-0397034 and 15-43-02194.
Number-of-Cited-References	48
Usage-Count-Last-180-days	2
Usage-Count-Since-2013	2
Journal-ISO	J. Phys. Chem. C
Doc-Delivery-Number	FJ4ND