Sulfur hexafluoride (SF₆) is an extremely severe greenhouse gas. It is an urgently important mission to find excellent candidates for selective adsorption of SF₆, in order to reduce the emission of SF₆ facilities. Here, we adopt the molecular simulation method to systematically explore the selective adsorption of SF₆ in 22 kinds of representative covalent-and metal–organic frameworks. Results indicate that COF-6 is a promising candidate for the SF₆ adsorption at low pressure P < 20 kPa because of its small pore size, while MOF-180 and PAF-302 are excellent candidates at high pressure P = 2 × 10³ kPa due to their large Brunauer-Emmett-Teller specific surface area (BET-SSA) and pore volumes. For the two cases of the power industry ($X_{{\text{SF}}_6}$=0.1) and the semiconductor industry ($X_{{\text{SF}}_6}$=0.002) environments, COF-6 and ZIF-8 are fairly promising candidates for selective adsorption of SF₆ from the SF₆/N₂ mixtures, because they not only present the high selectivity, but also the large adsorption capacity at ambient environment, which can be considered as potential adsorbents for selective adsorption of SF₆ at ambient conditions.

六氟化硫 (SF ₆ ) 是一种极其严重的温室气体。寻找优秀的SF ₆选择性吸附候选物以减少SF ₆设施的排放是一项紧迫的重要任务。在这里，我们采用分子模拟方法系统地探索了 SF ₆在 22 种代表性共价和金属有机骨架中的选择性吸附。结果表明，COF-6 由于其孔径小，是低压P < 20 kPa 下SF ₆吸附的有希望的候选物，而 MOF-180 和 PAF-302 在高压P  = 2 × 10 ^{3 时}是极好的候选物kPa 由于其较大的 Brunauer-Emmett-Teller 比表面积 (BET-SSA) 和孔体积。对于电力行业的两种情况（$X_{{\text{顺丰}}_6}$=0.1）和半导体行业（$X_{{\text{顺丰}}_6}$=0.002) 环境中，COF-6 和 ZIF-8 是从 SF ₆ /N ₂混合物中选择性吸附 SF _{6 的}相当有前景的候选物，因为它们不仅具有高选择性，而且在周围环境中具有大吸附容量，它可以被认为是在环境条件下选择性吸附 SF _{6 的}潜在吸附剂。