Study on the Adsorption Characteristics of Mo-Doped Graphene on the Decomposition Products of SF6 Substitute Gas Based on First-Principle Calculations
C4F7N, C5F10O, etc., as new environmental-friendly alternative gases decompose under partial discharge and produce a series of products such as CO, CF4, C2F6, C3F8, CF3CN, C2F5CN, and COF2. Based on the first-principles calculation method of density functional theory (DFT), the adsorption characteri...
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| Format: | Article |
| Language: | English |
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Wiley
2022-01-01
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| Series: | Advances in Condensed Matter Physics |
| Online Access: | http://dx.doi.org/10.1155/2022/7740210 |
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| author | Can Ding Xing Hu Lu Feng |
| author_facet | Can Ding Xing Hu Lu Feng |
| author_sort | Can Ding |
| collection | DOAJ |
| description | C4F7N, C5F10O, etc., as new environmental-friendly alternative gases decompose under partial discharge and produce a series of products such as CO, CF4, C2F6, C3F8, CF3CN, C2F5CN, and COF2. Based on the first-principles calculation method of density functional theory (DFT), the adsorption characteristics of intrinsic state graphene and Mo-doped graphene adsorbing SF6 and its substitute gas decomposition products are calculated and analyzed. By comparing the adsorption energy, adsorption distance, density of state, Mulliken charge population, charge transfer amount, and molecular orbital energy for adsorbing different decomposition gases, it can be seen that the system structure is the most stable when Mo is doped at the T site of the graphene surface. The adsorption of Mo-doped graphene on gas molecules is significantly stronger than that of intrinsic graphene, and the order of adsorption is: SO2F2 > H2S > SO2 > CF4. The adsorption of H2S gas molecules by intrinsic state and Mo-doped graphene is n-type adsorption, while the adsorption of SO2F2, CF4, and SO2 gas molecules is p-type adsorption. Mo-doped graphene can be used as a detection device for SO2F2 gas resistance sensors. |
| format | Article |
| id | doaj-art-e18e90c6080b4db4b913e737b7ad3c4b |
| institution | Kabale University |
| issn | 1687-8124 |
| language | English |
| publishDate | 2022-01-01 |
| publisher | Wiley |
| record_format | Article |
| series | Advances in Condensed Matter Physics |
| spelling | doaj-art-e18e90c6080b4db4b913e737b7ad3c4b2025-02-03T01:09:52ZengWileyAdvances in Condensed Matter Physics1687-81242022-01-01202210.1155/2022/7740210Study on the Adsorption Characteristics of Mo-Doped Graphene on the Decomposition Products of SF6 Substitute Gas Based on First-Principle CalculationsCan Ding0Xing Hu1Lu Feng2College of Electrical Engineering &New EnergyCollege of Electrical Engineering &New EnergyCollege of Electrical Engineering &New EnergyC4F7N, C5F10O, etc., as new environmental-friendly alternative gases decompose under partial discharge and produce a series of products such as CO, CF4, C2F6, C3F8, CF3CN, C2F5CN, and COF2. Based on the first-principles calculation method of density functional theory (DFT), the adsorption characteristics of intrinsic state graphene and Mo-doped graphene adsorbing SF6 and its substitute gas decomposition products are calculated and analyzed. By comparing the adsorption energy, adsorption distance, density of state, Mulliken charge population, charge transfer amount, and molecular orbital energy for adsorbing different decomposition gases, it can be seen that the system structure is the most stable when Mo is doped at the T site of the graphene surface. The adsorption of Mo-doped graphene on gas molecules is significantly stronger than that of intrinsic graphene, and the order of adsorption is: SO2F2 > H2S > SO2 > CF4. The adsorption of H2S gas molecules by intrinsic state and Mo-doped graphene is n-type adsorption, while the adsorption of SO2F2, CF4, and SO2 gas molecules is p-type adsorption. Mo-doped graphene can be used as a detection device for SO2F2 gas resistance sensors.http://dx.doi.org/10.1155/2022/7740210 |
| spellingShingle | Can Ding Xing Hu Lu Feng Study on the Adsorption Characteristics of Mo-Doped Graphene on the Decomposition Products of SF6 Substitute Gas Based on First-Principle Calculations Advances in Condensed Matter Physics |
| title | Study on the Adsorption Characteristics of Mo-Doped Graphene on the Decomposition Products of SF6 Substitute Gas Based on First-Principle Calculations |
| title_full | Study on the Adsorption Characteristics of Mo-Doped Graphene on the Decomposition Products of SF6 Substitute Gas Based on First-Principle Calculations |
| title_fullStr | Study on the Adsorption Characteristics of Mo-Doped Graphene on the Decomposition Products of SF6 Substitute Gas Based on First-Principle Calculations |
| title_full_unstemmed | Study on the Adsorption Characteristics of Mo-Doped Graphene on the Decomposition Products of SF6 Substitute Gas Based on First-Principle Calculations |
| title_short | Study on the Adsorption Characteristics of Mo-Doped Graphene on the Decomposition Products of SF6 Substitute Gas Based on First-Principle Calculations |
| title_sort | study on the adsorption characteristics of mo doped graphene on the decomposition products of sf6 substitute gas based on first principle calculations |
| url | http://dx.doi.org/10.1155/2022/7740210 |
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