<i>Ab Initio</i> Study of the Mechanism of Proton Migration in Perovskite LaScO<sub>3</sub>
The mechanism of proton motion in a LaScO<sub>3</sub> perovskite crystal was studied by ab initio molecular dynamics. The calculations were performed at different temperatures, locations, and initial velocity of the proton. Different magnitudes and directions of the external electric fie...
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MDPI AG
2022-05-01
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| Series: | Applied Sciences |
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| Online Access: | https://www.mdpi.com/2076-3417/12/11/5302 |
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| author | Alexander Y. Galashev Dmitriy S. Pavlov Yuri P. Zaikov Oksana R. Rakhmanova |
| author_facet | Alexander Y. Galashev Dmitriy S. Pavlov Yuri P. Zaikov Oksana R. Rakhmanova |
| author_sort | Alexander Y. Galashev |
| collection | DOAJ |
| description | The mechanism of proton motion in a LaScO<sub>3</sub> perovskite crystal was studied by ab initio molecular dynamics. The calculations were performed at different temperatures, locations, and initial velocity of the proton. Different magnitudes and directions of the external electric field were also considered. It is shown that initial location and interaction between proton and its nearest environment are of great importance to the character of the proton movement, while the magnitude and direction of the initial velocity and electric field strength are secondary factors characterizing its movement through the LaScO<sub>3</sub> crystal. Four types of proton-jumping between oxygen atoms are determined and the probability of each of them is established. Energy barriers and characteristic times of these jumps are determined. The probable distances from a proton to other types of atoms present in perovskite are calculated. It is shown that the temperature determines, to a greater extent, the nature of the motion of a proton in a perovskite crystal than the magnitude of the external electric field. The distortion of the crystal lattice and its polarization provoke the formation of a potential well, which determines the path for the proton to move and its mobility in the perovskite crystal. |
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| issn | 2076-3417 |
| language | English |
| last_indexed | 2024-03-10T01:32:49Z |
| publishDate | 2022-05-01 |
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| spelling | doaj.art-a88d0fbf8d8f497bbef5fe8de42dae102023-11-23T13:39:26ZengMDPI AGApplied Sciences2076-34172022-05-011211530210.3390/app12115302<i>Ab Initio</i> Study of the Mechanism of Proton Migration in Perovskite LaScO<sub>3</sub>Alexander Y. Galashev0Dmitriy S. Pavlov1Yuri P. Zaikov2Oksana R. Rakhmanova3Institute of High-Temperature Electrochemistry Ural Branch of the Russian Academy of Sciences, 620990, Yekaterinburg, RussiaInstitute of High-Temperature Electrochemistry Ural Branch of the Russian Academy of Sciences, 620990, Yekaterinburg, RussiaInstitute of High-Temperature Electrochemistry Ural Branch of the Russian Academy of Sciences, 620990, Yekaterinburg, RussiaInstitute of High-Temperature Electrochemistry Ural Branch of the Russian Academy of Sciences, 620990, Yekaterinburg, RussiaThe mechanism of proton motion in a LaScO<sub>3</sub> perovskite crystal was studied by ab initio molecular dynamics. The calculations were performed at different temperatures, locations, and initial velocity of the proton. Different magnitudes and directions of the external electric field were also considered. It is shown that initial location and interaction between proton and its nearest environment are of great importance to the character of the proton movement, while the magnitude and direction of the initial velocity and electric field strength are secondary factors characterizing its movement through the LaScO<sub>3</sub> crystal. Four types of proton-jumping between oxygen atoms are determined and the probability of each of them is established. Energy barriers and characteristic times of these jumps are determined. The probable distances from a proton to other types of atoms present in perovskite are calculated. It is shown that the temperature determines, to a greater extent, the nature of the motion of a proton in a perovskite crystal than the magnitude of the external electric field. The distortion of the crystal lattice and its polarization provoke the formation of a potential well, which determines the path for the proton to move and its mobility in the perovskite crystal.https://www.mdpi.com/2076-3417/12/11/5302electric fieldmolecular dynamicsperovskitepolaronproton |
| spellingShingle | Alexander Y. Galashev Dmitriy S. Pavlov Yuri P. Zaikov Oksana R. Rakhmanova <i>Ab Initio</i> Study of the Mechanism of Proton Migration in Perovskite LaScO<sub>3</sub> Applied Sciences electric field molecular dynamics perovskite polaron proton |
| title | <i>Ab Initio</i> Study of the Mechanism of Proton Migration in Perovskite LaScO<sub>3</sub> |
| title_full | <i>Ab Initio</i> Study of the Mechanism of Proton Migration in Perovskite LaScO<sub>3</sub> |
| title_fullStr | <i>Ab Initio</i> Study of the Mechanism of Proton Migration in Perovskite LaScO<sub>3</sub> |
| title_full_unstemmed | <i>Ab Initio</i> Study of the Mechanism of Proton Migration in Perovskite LaScO<sub>3</sub> |
| title_short | <i>Ab Initio</i> Study of the Mechanism of Proton Migration in Perovskite LaScO<sub>3</sub> |
| title_sort | i ab initio i study of the mechanism of proton migration in perovskite lasco sub 3 sub |
| topic | electric field molecular dynamics perovskite polaron proton |
| url | https://www.mdpi.com/2076-3417/12/11/5302 |
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