Citation: Yaqing Fan, Jiexi Guo, Rizhao Zhang, Bao Li, Jia Li. Hydroxyl-functionalized Ni7-cluster-based MOF for cost-effective acetylene separation[J]. Chinese Journal of Structural Chemistry, ;2026, 45(7): 100926. doi: 10.1016/j.cjsc.2026.100926 shu

Hydroxyl-functionalized Ni7-cluster-based MOF for cost-effective acetylene separation

Designing adsorbents for the efficient separation of challenging gas pairs, such as C2H2/C2H4 and C2H2/CO2, is a crucial yet demanding goal in separation science. Here, we implemented a pore-engineering strategy to tailor the pore environment of a metal-organic framework (MOF) via functional groups, thereby enhancing its C2H2/C2H4 and C2H2/CO2 selectivity performance. The introduction of hydroxyl (-OH) groups into Ni7-MOF not only reduces pore dimensions but also promotes a multitude of guest-host interactions within the confined pore environment. The hydroxyl-functionalized Ni7-OH demonstrates high selectivity for C2H2 over C2H4 and CO2 between 273 and 308 K. Dynamic breakthrough experiments further confirm its dual-functional capability. Compared to Ni7-MOF, Ni7-OH not only delivers superior ethylene-purification efficiency but also enables highly effective C2H2/CO2 separation, allowing high-purity C2H2 (>99.9%) to be recovered through mild temperature-swing desorption. The introduction of hydroxyl groups fine-tunes the binding environment, differentially strengthening the key C–H…Ni interaction that favours C2H2 over C2H4 and CO2, as supported by density functional theory (DFT) calculations. With its excellent stability, regeneration ability, and balanced performance, Ni7-OH represents a promising adsorbent for energy-efficient C2H2 removal from C2H4 streams and C2H2 recovery from C2H2/CO2 mixtures.
- Metal-organic frameworks,
- C2H2/C2H4 separation,
- C2H2/CO2 separation,
- Acetylene recovery
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