Large-Scale Structural Refinement and Screening of Zirconium Metal–Organic Frameworks for H₂S/CH₄ Separation

Zirconium-based metal-organic frameworks (Zr-MOFs) with Zr6 inner cores represent a subfamily of nanoporous materials with good physicochemical stabilities, showing significant prospect for practical applications in various fields. Although computational characterization can play an important role that is complementary to experimental efforts, the availability of chemically realistic Zr-MOF structures is one of the prerequisites to accurately...