Antifungal

Materials science

Azole

Density functional theory

Receptor

Dermatology

Biochemistry

Molecule

Computer science

Ternary operation

Ligand (biochemistry)

Organic chemistry

van der Waals force

Chemical stability

Computational chemistry

Crystallography

Medicine

Chemistry

Programming language

Thermal stability

Nature Communications

Separation of C 2 H 4 from C 2 H 4 /C 2 H 2 /C 2 H 6 mixture with high working capacity is still a challenging task. Herein, we deliberately design a Th-metal-organic framework (MOF) for highly efficient separation of C 2 H 4 from a binary C 2 H 6 /C 2 H 4 and ternary C 2 H 4 /C 2 H 2 /C 2 H 6 mixture. The synthesized MOF Azole-Th-1 shows a UiO-66-type structure with fcu topology built on a Th 6 secondary building unit and a tetrazole-based linker. Such noticeable structure, is connected by a N,O-donor ligand with high chemical stability. At 100 kPa and 298 K Azole-Th-1 performs excellent separation of C 2 H 4 (purity &gt; 99.9%) from not only a binary C 2 H 6 /C 2 H 4 (1:9, v/v) mixture but also a ternary mixture of C 2 H 6 /C 2 H 2 /C 2 H 4 (9:1:90, v/v/v), and the corresponding working capacity can reach up to 1.13 and 1.34 mmol g −1 , respectively. The separation mechanism, as unveiled by the density functional theory calculation, is due to a stronger van der Waals interaction between ethane and the MOF skeleton.

A robust Th-azole framework for highly efficient purification of C2H4 from a C2H4/C2H2/C2H6 mixture