An adenine-based metal-organic framework with tailored pore environment for adsorption separation of C2H2 from C2H4 and CO2

•A new adenine-based metal-organic framework is designed for C2H2 separation.•Cu-AD-HEA features tailored pore environment with abundant Lewis basic sites.•High C2H2 adsorption capacity and selectivity over C2H4 and CO2 are achieved.•C2H2 is preferentially captured on Cu-AD-HEA with stronger binding...

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Bibliographic Details
Published in:Separation and purification technology 2025-02, Vol.354, p.128454, Article 128454
Main Authors: Xu, Mingming, Wang, Kang, Zheng, Dongdong, Li, Mo, Xu, Fei, Cui, Peng, Jiang, Yao
Format: Article
Language:English
Subjects:
Acetylene separation
Adenine
Adsorption
Metal-organic framework
Pore environment
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Summary:•A new adenine-based metal-organic framework is designed for C2H2 separation.•Cu-AD-HEA features tailored pore environment with abundant Lewis basic sites.•High C2H2 adsorption capacity and selectivity over C2H4 and CO2 are achieved.•C2H2 is preferentially captured on Cu-AD-HEA with stronger binding affinity.•Adsorption mechanism is elucidated by molecular simulation and DFT calculation. The separation of acetylene (C2H2) from mixtures with ethylene (C2H4) and carbon dioxide (CO2) is crucial yet challenging in the chemical industry. Based on the adsorption separation technology, it is desirable to design and develop efficient adsorbents for C2H2 separation. In this work, we present an adenine-based metal-organic framework (Cu-AD-HEA), which features tailored pore environment with Lewis basic sites within the specific intersecting channels for the separation of C2H2 from mixtures with C2H4 and CO2. The obtained Cu-AD-HEA exhibits exceptional adsorption capacity for C2H2 and demonstrates competitive adsorption selectivity for C2H2/C2H4 and C2H2/CO2. Furthermore, dynamic breakthrough results further illustrate the superior dynamic separation of C2H2 over C2H4 and CO2. Moreover, detailed molecular simulations and density functional theory (DFT) calculations elucidate that C2H2 is preferentially captured in a tailored pore environment of Cu-AD-HEA with stronger binding affinity through CH⋯N/O hydrogen bonds and C–H⋯π or π⋯π interactions. This work offers an effective MOF-based adsorbent for the separation of C2H2 from mixtures with C2H4 and CO2.
ISSN:1383-5866
DOI:10.1016/j.seppur.2024.128454