Using configurational-bias Monte Carlo simulations of adsorption equilibrium and molecular dynamics simulations of guest diffusivities of CO, CH, N, and O in FAU zeolites with varying amounts of extra-framework cations (Na or Li), we demonstrate that adsorption and diffusion do not, in general, proceed hand-in-hand. Stronger adsorption often implies reduced mobility. The anti-synergy between adsorption and diffusion has consequences for the design and development of pressure-swing adsorption and membrane separation technologies for CO capture and N/O separations.
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| http://dx.doi.org/10.1021/acsomega.2c00427 | DOI Listing |
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