Machine learning

Chemistry

Engineering

Biochemistry

Selectivity

Organic chemistry

Chromatographic separation

Membrane

Catalysis

Benzimidazole

Molecule

Computer science

Adsorption

Separation (statistics)

Metal

Metal-organic framework

High-performance liquid chromatography

Gas separation

Acetylene

Chemical engineering

Porosity

Journal of the American Chemical Society

Adsorptive separation of acetylene (C2H2) from carbon dioxide (CO2) promises a practical way to produce high-purity C2H2 required for industrial applications. However, challenges exist in the pore environment engineering of porous materials to recognize two molecules due to their similar molecular sizes and physical properties. Herein, we report a strategy to optimize pore environments of multivariate metal-organic frameworks (MOFs) for efficient C2H2/CO2 separation by tuning metal components, functionalized linkers, and terminal ligands. The optimized material UPC-200(Al)-F-BIM, constructed from Al3+ clusters, fluorine-functionalized organic linkers, and benzimidazole terminal ligands, demonstrated the highest separation efficiency (C2H2/CO2 uptake ratio of 2.6) and highest C2H2 productivity among UPC-200 systems. Experimental and computational studies revealed the contribution of small pore size and polar functional groups on the C2H2/CO2 selectivity and indicated the practical C2H2/CO2 separation of UPC-200(Al)-F-BIM.

Optimizing Multivariate Metal–Organic Frameworks for Efficient C2H2/CO2 Separation