Influence Mechanism of $ O_{2} $/$ H_{2} $O Adsorption on Cu(111) Surface on $ SF_{6} $ Overheating Failure Decomposition
Abstract In gas-insulated equipment, the decomposition of $ SF_{6} $ is closely related to the residual traces of $ O_{2} $ and $ H_{2} $O in the equipment. However, the decomposition mechanism has not yet been clarified. In this paper, the adsorption and defluorination of $ SF_{6} $ on the preadsorbed Cu(111) surface were calculated based on density flooding theory and transition state theory. Besides, the influence mechanism of O atoms and $ H_{2} $O molecules on the defluorination process is analyzed by comparing the energy barrier, reaction heat, and density of states. The results show that pre-adsorption of O atoms changes the adsorption sites of $ SF_{x} $, but has no significant effect on the adsorption energy. In addition, the O atom has a certain inhibitory effect on the decomposition process, and SF → S + F is the key to determining the reaction rate. In contrast, $ H_{2} $O will not only promote the adsorption of $ SF_{x} $ to the surface but also reduce the total reaction heat of the decomposition reaction by 135.37 kcal·$ mol^{−1} $, driving the decomposition process of $ SF_{6} $. In this paper, stable co-adsorption configurations of low-fluorosulfide and co-adsorption groups were determined, and the effects of O and $ H_{2} $O preadsorption on $ SF_{6} $/Cu gas–solid interactions were initially revealed..
| Medienart: |
Artikel |
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| Erscheinungsjahr: |
2022 |
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| Erschienen: |
2022 |
| Enthalten in: |
Zur Gesamtaufnahme - volume:43 |
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| Enthalten in: |
Plasma chemistry and plasma processing - 43(2022), 1 vom: 29. Nov., Seite 67-80 |
| Sprache: |
Englisch |
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| Beteiligte Personen: |
Zeng, Fuping [VerfasserIn] |
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| Links: |
Volltext [lizenzpflichtig] |
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| Themen: |
Adsorption |
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| Anmerkungen: |
© The Author(s), under exclusive licence to Springer Science+Business Media, LLC, part of Springer Nature 2022. Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law. |
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| doi: |
10.1007/s11090-022-10305-8 |
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| Förderinstitution / Projekttitel: |
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| 520 | |a Abstract In gas-insulated equipment, the decomposition of $ SF_{6} $ is closely related to the residual traces of $ O_{2} $ and $ H_{2} $O in the equipment. However, the decomposition mechanism has not yet been clarified. In this paper, the adsorption and defluorination of $ SF_{6} $ on the preadsorbed Cu(111) surface were calculated based on density flooding theory and transition state theory. Besides, the influence mechanism of O atoms and $ H_{2} $O molecules on the defluorination process is analyzed by comparing the energy barrier, reaction heat, and density of states. The results show that pre-adsorption of O atoms changes the adsorption sites of $ SF_{x} $, but has no significant effect on the adsorption energy. In addition, the O atom has a certain inhibitory effect on the decomposition process, and SF → S + F is the key to determining the reaction rate. In contrast, $ H_{2} $O will not only promote the adsorption of $ SF_{x} $ to the surface but also reduce the total reaction heat of the decomposition reaction by 135.37 kcal·$ mol^{−1} $, driving the decomposition process of $ SF_{6} $. In this paper, stable co-adsorption configurations of low-fluorosulfide and co-adsorption groups were determined, and the effects of O and $ H_{2} $O preadsorption on $ SF_{6} $/Cu gas–solid interactions were initially revealed. | ||
| 650 | 4 | |a SF | |
| 650 | 4 | |a Pre-adsorption | |
| 650 | 4 | |a Density functional theory | |
| 650 | 4 | |a Adsorption | |
| 650 | 4 | |a Decomposition | |
| 700 | 1 | |a Kexin, Zhu |4 aut | |
| 700 | 1 | |a Su, Dazhi |4 aut | |
| 700 | 1 | |a Feng, Xiaoxuan |4 aut | |
| 700 | 1 | |a Guo, Xinnuo |4 aut | |
| 700 | 1 | |a Yao, Qiang |4 aut | |
| 700 | 1 | |a Tang, Ju |4 aut | |
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