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Thermophysical Properties of Materials
First-principal study of proton transfer in metal oxide perovskite
A. E. Galashevab a Institute of High-Temperature Electrochemistry, RAS
b Ural Federal University named after the First President of Russia B. N. Yeltsin, Ekaterinburg
Abstract:
The mechanism of proton conduction of defect-free perovskite $\rm LaScO_3$ was investigated by ab initio molecular dynamics. The effects of the initial location and speed of a proton, the electric field, and the temperature of the system on the behavior of a proton in metal oxides of the perovskite type are considered. It is shown that the temperature of the system is the main factor affecting the speed of proton movement. The Arrhenius temperature behavior of proton conduction is found. In the absence of oxygen vacancies, the direction of proton movement in a crystal with a perovskite structure is determined by its interaction with lattice phonons; i.e., proton migration through metal-oxide perovskite has a polaronic character. Better understanding of the nature of proton migration along the perfect perovskite is one of the ways to improve the characteristics of clean energy devices.
Received: 11.06.2022 Revised: 01.11.2022 Accepted: 06.12.2022
Citation:
A. E. Galashev, “First-principal study of proton transfer in metal oxide perovskite”, TVT, 61:3 (2023), 382–390; High Temperature, 61:3 (2023), 350–357
Linking options:
https://www.mathnet.ru/eng/tvt11766 https://www.mathnet.ru/eng/tvt/v61/i3/p382
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Statistics & downloads: |
Abstract page: | 68 | Full-text PDF : | 24 | References: | 2 |
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