Abstract: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 of six gases and study
the effect of ZIF topology on the separation performance. To do this,
we compare similar structures, e.g., ZIF-8 and ZIF-11,
and focus on obtaining information that explains why they behave differently
while being so similar. Simulation results show that the structure
with the smallest pore size best… Show more
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