ZJNU-409 MOF Structure for Enhanced Methane Separation

ZJNU-409 is a new pts-topology metal–organic framework (MOF) containing one-dimensional channels and dual-site functionalization. The dataset contains its crystal structure data, with Ideal Adsorbed Solution Theory (IAST) calculations showing high gas selectivity, including 135 for C3H8/CH4 and 100 for C2H2/CH4. The data was generated by author Ke Zhao to demonstrate the framework's potential for methane purification applications.

Use Cases

• Analyze the crystal structure of the new pts-topology MOF ZJNU-409 from the provided CIF file.
• Validate the reported gas selectivity values (e.g., 135 for C3H8/CH4) using the IAST calculation data.
• Study the relationship between the dual-site functionalization and the framework's interaction with gases like C2H6, C3H8, C2H2, and CO2 over CH4.
• Reproduce Grand Canonical Monte Carlo (GCMC) calculations to confirm stronger gas-framework interactions compared to methane.

Strengths

• Data is associated with a newly reported MOF structure (ZJNU-409) with a pts topology.
• Includes concrete selectivity metrics from IAST calculations, such as 135 for C3H8/CH4 separation.
• The study validates computational results with fixed-bed breakthrough experiments.

Limitations

• The dataset is very small at 355.2 KB, containing only structural data for one primary MOF.
• No explicit tabular data or columnar features are provided, limiting direct machine learning applications.
• The data is specific to a single synthesized material (ZJNU-409), not a broad survey of MOFs.

Provenance

Source

figshare, authored by Ke Zhao.

Collection Method

Experimental synthesis and computational modeling (IAST, GCMC) from a research study.

Freshness

Last updated on 2026-03-23.