Abstract

Sulfur hexafluoride (SF 6 ) is an extremely severe greenhouse gas. It is an urgently important mission to find excellent candidates for selective adsorption of SF 6 , in order to reduce the emission of SF 6 facilities. Here, we adopt the molecular simulation method to systematically explore the selective adsorption of SF 6 in 22 kinds of representative covalent-and metal–organic frameworks. Results indicate that COF-6 is a promising candidate for the SF 6 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 × 10 3 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 SF 6 =0.1) and the semiconductor industry ( X SF 6 =0.002) environments, COF-6 and ZIF-8 are fairly promising candidates for selective adsorption of SF 6 from the SF 6 /N 2 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 SF 6 at ambient conditions.

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