Abstract The decomposition gas of SF6 circuit breaker adsorbed on MOF-505 analogue had been analyzed and studied in this paper by using the first principles of density functional theory (DFT) to analyze adsorption mechanism. The adsorption structures of organic ligands and metal sites were established and optimized. Through analyzing the adsorption energy, adsorption distance difference, charge transfer, density of states, Charge density difference and electron localization function, the results show that organic ligands and metal sites have excellent adsorption effect on H2S and SO2, belonging to chemical adsorbent, and the adsorption capacity is far greater than that of SF6. The MOF-505 analogue will be a potential adsorbent for the fault recovery of SF6 circuit breaker.

中文翻译：

---

SF6断路器分解气体在MOF-505模拟物上的吸附机理

摘要 本文利用密度泛函理论（DFT）的第一原理分析吸附机理，对吸附在MOF-505模拟物上的SF6断路器的分解气体进行了分析研究。建立并优化了有机配体和金属位点的吸附结构。通过对吸附能、吸附距离差、电荷转移、态密度、电荷密度差和电子定域函数的分析，结果表明有机配体和金属位点对H2S和SO2具有优良的吸附作用，属于化学吸附剂，吸附能力远大于SF6。MOF-505 模拟物将成为 SF6 断路器故障恢复的潜在吸附剂。