Metal–organic frameworks (MOFs) are an important
class of
porous crystalline materials for applications ranging from gas adsorption
and separation to catalysis. There are thousands of potential MOFs
available for separation applications. We developed a computational
approach to screen MOFs for the separation of oxygen–helium
mixtures at low temperatures (100–200 K), conditions that were
motivated by issues associated with propulsion in space-based settings.
We used detailed molecular simulations for a small number of MOFs
to develop screening methods that were then used to estimate the optimum
temperatures for separations using pressure swing adsorption for 2932
MOFs from the CoRE MOF database and the swing capacity and oxygen–helium
selectivity at these temperatures. We used the stability of the best-performing
structures in the presence of moisture as a means to provide a short
list of high-performance materials. In addition to identifying specific
materials for oxygen–helium separations, this approach could
prove useful for selecting adsorbents for other gas separations.