M. A. Aghamalyan, V. M. Aroutiounian, E. Sh. Mamasakhlisov, E. V. Sukhanova, A. G. Kvashnin, Z. I. Popov, A. A. Zakaryan
{"title":"过氧化氢在二维过渡金属硫族化合物上的吸附","authors":"M. A. Aghamalyan, V. M. Aroutiounian, E. Sh. Mamasakhlisov, E. V. Sukhanova, A. G. Kvashnin, Z. I. Popov, A. A. Zakaryan","doi":"10.3103/S1068337222020037","DOIUrl":null,"url":null,"abstract":"<p>Two-dimensional transition metal chalcogenides are promising materials for gas sensors. In this work, we investigate using methods first principles and compare the activity of hexagonal (MX<sub>2</sub>-H), triclinic (MX<sub>2</sub>-T'), and non-stoichiometric M<sub>2</sub>X<sub>3</sub> (where M = Mo, W and X = S, Se) two-dimensional metal chalcogenides in the presence of an H<sub>2</sub>O<sub>2</sub> molecule. Charge transfer, adsorption energy, and electron localization function were calculated for various adsorption structures. As a result, it was shown that during the adsorption of H<sub>2</sub>O<sub>2</sub>, physical adsorption mainly occurs. The lowest adsorption energies were observed in MoS<sub>2</sub>-T', WSe<sub>2</sub>-T' and W<sub>2</sub>Se<sub>3</sub> materials, which is indicating that they may be more efficient in gas sensitive applications.</p>","PeriodicalId":623,"journal":{"name":"Journal of Contemporary Physics (Armenian Academy of Sciences)","volume":"57 2","pages":"170 - 173"},"PeriodicalIF":0.5000,"publicationDate":"2022-05-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Adsorption of Hydrogen Peroxide on Two-Dimensional Transition Metal Chalcogenides\",\"authors\":\"M. A. Aghamalyan, V. M. Aroutiounian, E. Sh. Mamasakhlisov, E. V. Sukhanova, A. G. Kvashnin, Z. I. Popov, A. A. Zakaryan\",\"doi\":\"10.3103/S1068337222020037\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p>Two-dimensional transition metal chalcogenides are promising materials for gas sensors. In this work, we investigate using methods first principles and compare the activity of hexagonal (MX<sub>2</sub>-H), triclinic (MX<sub>2</sub>-T'), and non-stoichiometric M<sub>2</sub>X<sub>3</sub> (where M = Mo, W and X = S, Se) two-dimensional metal chalcogenides in the presence of an H<sub>2</sub>O<sub>2</sub> molecule. Charge transfer, adsorption energy, and electron localization function were calculated for various adsorption structures. As a result, it was shown that during the adsorption of H<sub>2</sub>O<sub>2</sub>, physical adsorption mainly occurs. The lowest adsorption energies were observed in MoS<sub>2</sub>-T', WSe<sub>2</sub>-T' and W<sub>2</sub>Se<sub>3</sub> materials, which is indicating that they may be more efficient in gas sensitive applications.</p>\",\"PeriodicalId\":623,\"journal\":{\"name\":\"Journal of Contemporary Physics (Armenian Academy of Sciences)\",\"volume\":\"57 2\",\"pages\":\"170 - 173\"},\"PeriodicalIF\":0.5000,\"publicationDate\":\"2022-05-27\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of Contemporary Physics (Armenian Academy of Sciences)\",\"FirstCategoryId\":\"101\",\"ListUrlMain\":\"https://link.springer.com/article/10.3103/S1068337222020037\",\"RegionNum\":4,\"RegionCategory\":\"物理与天体物理\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q4\",\"JCRName\":\"PHYSICS, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Contemporary Physics (Armenian Academy of Sciences)","FirstCategoryId":"101","ListUrlMain":"https://link.springer.com/article/10.3103/S1068337222020037","RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"PHYSICS, MULTIDISCIPLINARY","Score":null,"Total":0}
Adsorption of Hydrogen Peroxide on Two-Dimensional Transition Metal Chalcogenides
Two-dimensional transition metal chalcogenides are promising materials for gas sensors. In this work, we investigate using methods first principles and compare the activity of hexagonal (MX2-H), triclinic (MX2-T'), and non-stoichiometric M2X3 (where M = Mo, W and X = S, Se) two-dimensional metal chalcogenides in the presence of an H2O2 molecule. Charge transfer, adsorption energy, and electron localization function were calculated for various adsorption structures. As a result, it was shown that during the adsorption of H2O2, physical adsorption mainly occurs. The lowest adsorption energies were observed in MoS2-T', WSe2-T' and W2Se3 materials, which is indicating that they may be more efficient in gas sensitive applications.
期刊介绍：
Journal of Contemporary Physics (Armenian Academy of Sciences) is a journal that covers all fields of modern physics. It publishes significant contributions in such areas of theoretical and applied science as interaction of elementary particles at superhigh energies, elementary particle physics, charged particle interactions with matter, physics of semiconductors and semiconductor devices, physics of condensed matter, radiophysics and radioelectronics, optics and quantum electronics, quantum size effects, nanophysics, sensorics, and superconductivity.
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