Property-Tuned MOF Adsorbents via Ligand Tethering: Structural and Adsorption Data

Debobroto Sensharma's dataset contains structural and adsorption data for a series of oligoMOFs based on the Cu-DMOF-1 framework. The data, last updated in 2026, includes CIF files detailing materials synthesized using flexible alkyl-tethered ligand dimers ranging from propyl to heptyl. Adsorption studies show enhanced CO2 performance, with one amorphous variant exhibiting a BET surface area of 941 m²/g and a CO2/N2 selectivity of 102.

Use Cases

• Correlating ligand tether length with material properties like crystallinity and porosity based on the described synthesis series.
• Training models to predict CO2 adsorption performance based on structural features like coordinative unsaturation and pore constriction.
• Benchmarking computational chemistry methods against experimental data from microcrystal electron diffraction and periodic DFT calculations.
• Investigating the relationship between synthetic defect engineering and gas adsorption affinity as described in the study.

Strengths

• Includes a specific BET surface area measurement of 941 m²/g for the amorphous propyl(bdc)2-Cu-DMOF-1 variant.
• Reports concrete adsorption metrics, including a CO2 isosteric heat of adsorption (Qst) of 26.8 kJ mol⁻¹ and an IAST CO2/N2 selectivity of 102.
• Describes a systematic experimental series varying tether length from propyl to heptyl under identical synthesis conditions.

Limitations

• Column-level documentation is absent; field semantics must be inferred after download.
• Row count is unknown, which may limit suitability assessment.
• The dataset is small in size (587.7 KB), indicating a limited scope of data points.

Provenance

Source

figshare

Collection Method

Synthesized via covalent tethering of ligands into oligomers prior to MOF synthesis, with characterization via uED, PXRD, imaging, spectroscopy, thermal analysis, and periodic DFT calculations.

Freshness

Last updated 2026-05-27 04:13:42; freshness should be verified.