Effect of Metal–Organic Framework (MOF) Database Selection on the Assessment of Gas Storage and Separation Potentials of MOFs

Development of computation‐ready metal–organic framework databases (MOF DBs) has accelerated high‐throughput computational screening (HTCS) of materials to identify the best candidates for gas storage and separation. These DBs were constructed using structural curations to make MOFs directly usable for molecular simulations, which caused the same MOF to be reported with different structural features in different DBs. We examined thousands of common materials of the two recently updated, very widely used MOF DBs to reveal how structural discrepancies affect simulated CH(4), H(2), CO(2) uptakes and CH(4)/H(2) separation performances of MOFs. Results showed that DB selection has a significant effect on the calculated gas uptakes and ideal selectivities of materials at low pressure. A detailed analysis on the curated structures was provided to isolate the critical elements of MOFs determining the gas uptakes. Identification of the top‐performing materials for gas separation was shown to strongly depend on the DB used in simulations.