Study on the Adsorption Mechanism of $\text{SF}_{6}$ Decomposition Characteristic Components by kdhf-03 Molecular Sieve

This paper combines density functional theory (DFT) and grand canonical Monte Carlo (GCMC) methods to study the adsorption behavior and mechanism of SF6 decomposition characteristic components on kdhf-03 molecular sieve. By constructing the molecular sieve structure model and simulating the adsorption process under different temperatures and pressures, the adsorption heat, loading capacity and adsorption site distribution were analyzed. The results show that kdhf-03 molecular sieve has a strong chemical adsorption capacity for <tex xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">$\text{SO}_{2}$</tex> and <tex xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">$\text{SO}_{2} ~\mathrm{F}_{2}$</tex>, with adsorption heats as high as <tex xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">$652.59 \text{kcal} / \text{mol}$</tex> and <tex xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">$812.59 \text{kcal} / \text{mol}$</tex> respectively, and the main adsorption sites are located near Fe atoms; while for <tex xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">$\text{HF}, \text{CF}_{4}$</tex> and other gases, physical adsorption is dominant. This study provides theoretical support for the efficient removal of <tex xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">$\text{SF}_{6}$</tex> decomposition products and is of great significance for the development of new adsorption materials.