Grand Canonical Monte Carlo Simulation Study of Selective Xe Adsorption Process by Metal Organic Frameworks

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, MOF-303, and variant metal doped MOF-303, which have large pores capable of trapping Xe and Kr inside their structures. After the simulation, SBMOF-1 show greatest selectivity, attributed to its large pore distribution with diameters comparable to that of a Xe atom. Among metal doped MOF-303 variants, Au doped MOF-303 exhibited highest selectivity due to its stronger Van der Waals interaction with Xe and also the greatest proportion of pores similar in diameter to Xe atom. This results suggest that a similar pore size with Xe and a deeper Lennard–Jones potential well of doped metal in MOF lower the Lennard–Jones potential and increase the probability of adsorption.