Analysis of the adsorption characteristics of SF6 and its decomposition products in ZIF-67: based on GCMC and DFT.

Given the superior performance of SF₆ in arc extinguishing and its wide application in high voltage fields, the search for new adsorbent materials for SF₆ and its main decomposition products holds significant importance in mitigating greenhouse gas potential and its implications for the environment and energy sectors. We chose ZIF-67, an organic framework with a high specific surface area and distinctive pore size structure, to address this important issue. Using the grand canonical Monte Carlo simulation approach, we investigated the adsorption of SF₆ and its main decomposer gases by ZIF-67 at GPa. The interaction of ZIF-67 with SF₆ and its main breakdown products was then examined at the level of atomic orbital interactions, with the adsorption energy and density of states estimated using density functional theory. The findings reveal that ZIF-67 has the best ability to capture H₂S, with a saturation capacity of 3.2 mmol g⁻¹ at room temperature. Its adsorption capacity for SOF₂ and SO₂F₂ is about five to seven times higher than that of industrial adsorbents kdhF-03, and the working conditions are milder. The molecule radius and adsorption capacity are tightly correlated. An innovative method for the widespread recovery and treatment of SF₆ and its byproducts is presented in this research. This paper aims to provide new insights and solutions to promote sustainable development in the power industry. [ABSTRACT FROM AUTHOR]