Grand Canonical Monte Carlo Simulation with MOF-303 and Metal-doped MOF-303
Jeongho Ahn,
Jinsoo Kim,
Kunok Chang
Abstract:This study investigates the factors that enhance the selective adsorption performance of Xe and Kr in Metal Organic Frameworks (MOFs) using Grand Canonical Monte Carlo simulation. Simulations were conducted with MOFs such as SBMOF-1, UiO-66, and MOF-303, which have large pores capable of trapping Xe and Kr inside their structures. In the case of MOF-303, doping with copper increased adsorption and selectivity performance.
To further investigate the effect of different doping metals on MOF-303, additional atom… Show more
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