Effect of Zeolitic Imidazolate Framework Topology on the Purification of Hydrogen from Coke Oven Gas

This work aims to shed light on the performance of zeolitic imidazolate frameworks for hydrogen purification from coke oven gases (COG). Using molecular simulation, we model COG as a mixture six and study effect ZIF topology separation performance. To do this, compare similar structures, e.g., ZIF-8 ZIF-11, focus obtaining information that explains why they behave differently while being so similar. Simulation results show structure with smallest pore size best separates carbon monoxide nonpolar molecules. The adsorption dioxide is also strongly affected by polarizability structure. However, other components (methane, monoxide, nitrogen, oxygen) dependent their size. We provide phase transition using ZIF-7 an example, which drastically changes volume when it phase. These findings will help select high-performance ZIFs adsorption- or screening-based purification.