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The new environmentally friendly insulating medium C4F7N gas mixture will decompose under long-term overheating and partial discharge conditions, and some of the decomposition products will not only affect the stable operation of gas-insulated switchgear, but also cause personal safety hazards. Therefore, the internal of equipment need equip with adsorption materials to adsorb the decomposition products. Molecular sieves, with wide variety and ionic modification space, are regarded as the most promising adsorbent materials for the treatment of C4F7N decomposition products. In this paper, the adsorption isotherms and adsorption sites of 11 kinds of pure silica-type molecular sieves (three kinds with cage structure characteristics and eight kinds with pore structure characteristics) on C4F7N and its decomposition products were investigated by molecular dynamics calculations. Then the adsorption energy, electron transfer, and density of states parameters of ZSM molecular sieves modified by the cation (H+, Na+, Mn2+, and Fe2+) on C4F7N and its decomposition products were obtained based on density functional theory (DFT). The molecular dynamics results reveal that the molecular sieve topology and the window size between gas molecules and molecular sieve are important factors affecting the adsorption process. The density functional calculations show that the modification of Mn2+ and Fe2+ ions could effectively enhance the adsorption effect of ZSM molecular sieves on the decomposition products of C4F7N, and the adsorption process is chemisorption. During the adsorption, the main action site of C4F7N is C≡N bond, the main action site of C2F6 is C=C double bond and F atom, and the main action site of C3F8, C2F6, and CF4 is F atom.
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| 科 Family | 属数 Number of genus | 种数 Number of species | 占总种数比例 Percentage of total species (%) | 属 Genus | 种数 Number of species | 占总种数比例 Percentage of total species (%) |
|---|---|---|---|---|---|---|
| 鹅膏菌科Amanitaceae | 2 | 11 | 5.26 | 鹅膏菌属 Amanita | 10 | 4.78 |
| 小菇科 Mycenaceae | 2 | 12 | 5.74 | 丝盖伞属 Inocybe | 5 | 2.39 |
| 多孔菌科 Polyporaceae | 8 | 14 | 6.70 | 蜡蘑属 Laccaria | 5 | 2.39 |
| 红菇科 Russulaceae | 3 | 23 | 11.00 | 小皮伞属 Marasmius | 6 | 2.87 |
| 小菇属 Mycena | 11 | 5.26 | ||||
| 光柄菇属 Pluteus | 5 | 2.39 | ||||
| 红菇属 Russula | 17 | 8.13 | ||||
| 栓菌属 Trametes | 5 | 2.39 |
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