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Comprehensive study of conductivity in the series of monoclinic oxymolybdates: Ln2MoO6 (Ln = Sm, Gd, Dy). / Morkhova, Yelizaveta A.; Orlova, Ekaterina I.; Kabanov, Artem A. et al.
In: Solid State Ionics, Vol. 400, 116337, 2023.

Research output: Contribution to journal › Article › peer-review

Harvard

Morkhova, YA, Orlova, EI, Kabanov, AA, Sorokin, TA, Egorova, AV, Gilev, AR, Kharitonova, EP, Lyskov, NV, Voronkova, VI & Kabanova, NA 2023, 'Comprehensive study of conductivity in the series of monoclinic oxymolybdates: Ln2MoO6 (Ln = Sm, Gd, Dy)', Solid State Ionics, vol. 400, 116337. https://doi.org/10.1016/j.ssi.2023.116337

APA

Morkhova, Y. A., Orlova, E. I., Kabanov, A. A., Sorokin, T. A., Egorova, A. V., Gilev, A. R., Kharitonova, E. P., Lyskov, N. V., Voronkova, V. I., & Kabanova, N. A. (2023). Comprehensive study of conductivity in the series of monoclinic oxymolybdates: Ln2MoO6 (Ln = Sm, Gd, Dy). Solid State Ionics, 400, [116337]. https://doi.org/10.1016/j.ssi.2023.116337

Vancouver

Morkhova YA, Orlova EI, Kabanov AA, Sorokin TA, Egorova AV, Gilev AR et al. Comprehensive study of conductivity in the series of monoclinic oxymolybdates: Ln2MoO6 (Ln = Sm, Gd, Dy). Solid State Ionics. 2023;400:116337. doi: 10.1016/j.ssi.2023.116337

Author

Morkhova, Yelizaveta A. ; Orlova, Ekaterina I. ; Kabanov, Artem A. et al. / Comprehensive study of conductivity in the series of monoclinic oxymolybdates: Ln2MoO6 (Ln = Sm, Gd, Dy). In: Solid State Ionics. 2023 ; Vol. 400.

BibTeX

@article{fe48850a5c154780a2f40face6a8f180,
title = "Comprehensive study of conductivity in the series of monoclinic oxymolybdates: Ln2MoO6 (Ln = Sm, Gd, Dy)",
abstract = "The conductivity in the monoclinic polymorphs of Ln2MoO6 (Ln = Sm, Gd, Dy) oxymolybdates was investigated by theoretical and experimental methods. A theoretical approach consisted of geometrical-topological analysis, bond valence site energy, kinetic Monte-Carlo (KMC) modeling and density functional theory (DFT) calculations. The theoretical results have shown that oxygen ionic conductivity is possible in all oxymolybdates with DFT migration energy <1.39 eV. We also calculated oxygen ionic conductivity at various temperatures (500–800 °C) using KMC modeling and found values higher than 10–3.5 S/cm at 800 °C, which was in agreement with the experimental measurements. The total conductivity achieved ~10−5 S/cm for Sm2MoO6, ~10−4 S/cm for Gd2MoO6 and ~10−3 S/cm for Dy2MoO6 at 800 °C according to impedance spectroscopy data. The oxygen pressure isotherms in the Ln2MoO6 (Ln = Sm, Gd, Dy) indicated electronic conductivity contribution in the temperature range of 500–800 °C. The experimental electromotive force (EMF) method also showed an increase in the contribution of electronic conductivity with the temperature growth. The activation energy of oxygen ionic diffusion according to EMF data was in the range of 0.78–1.27 eV.",
author = "Morkhova, {Yelizaveta A.} and Orlova, {Ekaterina I.} and Kabanov, {Artem A.} and Sorokin, {Timofei A.} and Egorova, {Anastasia V.} and Gilev, {A. R.} and Kharitonova, {Elena P.} and Lyskov, {Nikolay V.} and Voronkova, {Valentina I.} and Kabanova, {Natalia A.}",
note = "Y.A.M. and A.A.K. thank the Russian Science Foundation for a financial support with grant No. 19–73-10026, https://rscf.ru/project/19-73-10026/ (all theoretical results). XRD investigation was realized using the equipment of the Shared Research Center FSRC {\textquoteleft}Crystallography and Photonics{\textquoteright} RAS supported by the Russian Ministry of Science and Higher Education. This work was supported by the Ministry of Science and Higher Education within the State assignment FSRC {\textquoteleft}Crystallography and Photonics{\textquoteright} RAS. Conductivity measurements of samples were performed in accordance with the state task for Federal Research Center for Problems of Chemical Physics and Medical Chemistry of RAS, state registration No АААА-А19–119061890019-5.",
year = "2023",
doi = "10.1016/j.ssi.2023.116337",
language = "English",
volume = "400",
journal = "Solid State Ionics",
issn = "0167-2738",
publisher = "Elsevier BV",

}

RIS

TY - JOUR

T1 - Comprehensive study of conductivity in the series of monoclinic oxymolybdates: Ln2MoO6 (Ln = Sm, Gd, Dy)

AU - Morkhova, Yelizaveta A.

AU - Orlova, Ekaterina I.

AU - Kabanov, Artem A.

AU - Sorokin, Timofei A.

AU - Egorova, Anastasia V.

AU - Gilev, A. R.

AU - Kharitonova, Elena P.

AU - Lyskov, Nikolay V.

AU - Voronkova, Valentina I.

AU - Kabanova, Natalia A.

N1 - Y.A.M. and A.A.K. thank the Russian Science Foundation for a financial support with grant No. 19–73-10026, https://rscf.ru/project/19-73-10026/ (all theoretical results). XRD investigation was realized using the equipment of the Shared Research Center FSRC ‘Crystallography and Photonics’ RAS supported by the Russian Ministry of Science and Higher Education. This work was supported by the Ministry of Science and Higher Education within the State assignment FSRC ‘Crystallography and Photonics’ RAS. Conductivity measurements of samples were performed in accordance with the state task for Federal Research Center for Problems of Chemical Physics and Medical Chemistry of RAS, state registration No АААА-А19–119061890019-5.

PY - 2023

Y1 - 2023

N2 - The conductivity in the monoclinic polymorphs of Ln2MoO6 (Ln = Sm, Gd, Dy) oxymolybdates was investigated by theoretical and experimental methods. A theoretical approach consisted of geometrical-topological analysis, bond valence site energy, kinetic Monte-Carlo (KMC) modeling and density functional theory (DFT) calculations. The theoretical results have shown that oxygen ionic conductivity is possible in all oxymolybdates with DFT migration energy <1.39 eV. We also calculated oxygen ionic conductivity at various temperatures (500–800 °C) using KMC modeling and found values higher than 10–3.5 S/cm at 800 °C, which was in agreement with the experimental measurements. The total conductivity achieved ~10−5 S/cm for Sm2MoO6, ~10−4 S/cm for Gd2MoO6 and ~10−3 S/cm for Dy2MoO6 at 800 °C according to impedance spectroscopy data. The oxygen pressure isotherms in the Ln2MoO6 (Ln = Sm, Gd, Dy) indicated electronic conductivity contribution in the temperature range of 500–800 °C. The experimental electromotive force (EMF) method also showed an increase in the contribution of electronic conductivity with the temperature growth. The activation energy of oxygen ionic diffusion according to EMF data was in the range of 0.78–1.27 eV.

AB - The conductivity in the monoclinic polymorphs of Ln2MoO6 (Ln = Sm, Gd, Dy) oxymolybdates was investigated by theoretical and experimental methods. A theoretical approach consisted of geometrical-topological analysis, bond valence site energy, kinetic Monte-Carlo (KMC) modeling and density functional theory (DFT) calculations. The theoretical results have shown that oxygen ionic conductivity is possible in all oxymolybdates with DFT migration energy <1.39 eV. We also calculated oxygen ionic conductivity at various temperatures (500–800 °C) using KMC modeling and found values higher than 10–3.5 S/cm at 800 °C, which was in agreement with the experimental measurements. The total conductivity achieved ~10−5 S/cm for Sm2MoO6, ~10−4 S/cm for Gd2MoO6 and ~10−3 S/cm for Dy2MoO6 at 800 °C according to impedance spectroscopy data. The oxygen pressure isotherms in the Ln2MoO6 (Ln = Sm, Gd, Dy) indicated electronic conductivity contribution in the temperature range of 500–800 °C. The experimental electromotive force (EMF) method also showed an increase in the contribution of electronic conductivity with the temperature growth. The activation energy of oxygen ionic diffusion according to EMF data was in the range of 0.78–1.27 eV.

UR - http://www.scopus.com/inward/record.url?partnerID=8YFLogxK&scp=85168088316

UR - https://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=tsmetrics&SrcApp=tsm_test&DestApp=WOS_CPL&DestLinkType=FullRecord&KeyUT=001089562900001

U2 - 10.1016/j.ssi.2023.116337

DO - 10.1016/j.ssi.2023.116337

M3 - Article

VL - 400

JO - Solid State Ionics

JF - Solid State Ionics

SN - 0167-2738

M1 - 116337

ER -

ID: 43605898