A Multiscale Study of MOFs as Adsorbents in H2 PSA Purification

In this multiscale study, four robust zirconium oxide based metal–organic frameworks (MOFs) were examined using powerful molecular simulation tools as well as indispensable full-scale PSA system modeling to determine their potential for H2 purification. Grand canonical Monte Carlo (GCMC) and molecular dynamics (MD) simulations were employed to evaluate the MOF working capacities, binary-mixture selectivities, and micropore transport diffusivities for each of the components of a steam methane reformer offgas (SMROG) stream: H2, CO, CH4, N2, and CO2. The small, functionalized pores of UiO-66(Zr)-Br were found to result in high N2 and CO selectivities and working capacities, whereas the slightly larger pore volume of UiO-66(Zr) favored higher CO2 and CH4 working capacities. The collective impact of impurity uptakes and selectivities on the purification of H2 from five-component steam methane reformer offgas mixtures was investigated through PSA column modeling. The breakthrough behavior of SMROG mixtures in ...

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