{"title":"金属氧化物过氧化物中质子转移的第一原理研究","authors":"A. E. Galashev","doi":"10.1134/s0018151x23030112","DOIUrl":null,"url":null,"abstract":"<h3 data-test=\"abstract-sub-heading\">Abstract</h3><p>The mechanism of proton conduction of defect-free perovskite LaScO<sub>3</sub> was investigated by <i>ab</i> <i>initio</i> 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.</p>","PeriodicalId":13163,"journal":{"name":"High Temperature","volume":null,"pages":null},"PeriodicalIF":1.0000,"publicationDate":"2024-03-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"First-Principal Study of Proton Transfer in Metal Oxide Perovskite\",\"authors\":\"A. E. Galashev\",\"doi\":\"10.1134/s0018151x23030112\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<h3 data-test=\\\"abstract-sub-heading\\\">Abstract</h3><p>The mechanism of proton conduction of defect-free perovskite LaScO<sub>3</sub> was investigated by <i>ab</i> <i>initio</i> 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.</p>\",\"PeriodicalId\":13163,\"journal\":{\"name\":\"High Temperature\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":1.0000,\"publicationDate\":\"2024-03-12\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"High Temperature\",\"FirstCategoryId\":\"101\",\"ListUrlMain\":\"https://doi.org/10.1134/s0018151x23030112\",\"RegionNum\":4,\"RegionCategory\":\"物理与天体物理\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q4\",\"JCRName\":\"PHYSICS, APPLIED\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"High Temperature","FirstCategoryId":"101","ListUrlMain":"https://doi.org/10.1134/s0018151x23030112","RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"PHYSICS, APPLIED","Score":null,"Total":0}
First-Principal Study of Proton Transfer in Metal Oxide Perovskite
Abstract
The mechanism of proton conduction of defect-free perovskite LaScO3 was investigated by abinitio 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.
期刊介绍：
High Temperature is an international peer reviewed journal that publishes original papers and reviews written by theoretical and experimental researchers. The journal deals with properties and processes in low-temperature plasma; thermophysical properties of substances including pure materials, mixtures and alloys; the properties in the vicinity of the critical point, equations of state; phase equilibrium; heat and mass transfer phenomena, in particular, by forced and free convections; processes of boiling and condensation, radiation, and complex heat transfer; experimental methods and apparatuses; high-temperature facilities for power engineering applications, etc. The journal reflects the current trends in thermophysical research. It presents the results of present-day experimental and theoretical studies in the processes of complex heat transfer, thermal, gas dynamic processes, and processes of heat and mass transfer, as well as the latest advances in the theoretical description of the properties of high-temperature media.
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