A fluorinated terephthalate-based pacs metal-organic framework with Ni3O nodes for efficient C2H2/CO2 separation

IF 5.4 3区化学 Q1 CHEMISTRY, INORGANIC & NUCLEAR Inorganic Chemistry Communications Pub Date : 2025-03-21 DOI:10.1016/j.inoche.2025.114381

Na Wang , Xuexue Fu , Le-Yan Nie , Jia-Yin Xu , Jun-Ting He , Wen-Yu Wu , Hong-Jie Ma , Xin-Dan Zhang , Xiuling Zhang , Yong-Zheng Zhang

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Abstract

We report a novel fluorinated pacs metal–organic framework (MOF), [Ni₃O(TMTPB)(BDC-2F)₃] (designated as WN-7-2F), and investigate its adsorption separation capabilities for C₂H₂/CO₂ mixtures. Single-crystal X-ray diffraction analysis elucidates the structure of WN-7-2F, revealing two distinct cage types with fluorine atoms in the BDC²⁻-2F ligands strategically positioned at the windows. Gas adsorption studies demonstrate that WN-7-2F exhibits a superior C₂H₂ adsorption capacity of 103.6 cm³ g⁻¹ at 298 K and 1 bar, significantly surpassing that of CO₂ (58.5 cm³ g⁻¹). The Ideal Adsorbed Solution Theory (IAST) selectivity for C₂H₂/CO₂ separation is calculated to be 3.0. Dynamic mixed-gas breakthrough tests confirm the MOF’s efficacy in separating C₂H₂/CO₂ mixtures. DFT calculations reveal that the preferential C₂H₂ affinity in WN-7-2F is attributed to multiple electrostatic interactions, including the strong C–H⋯F interaction.

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基于氟化对苯二甲酸酯的金属有机骨架与ni30节点用于C2H2/CO2的高效分离

我们报告了一种新型含氟 pacs 金属有机框架 (MOF)--[Ni3O(TMTPB)(BDC-2F)3]（命名为 WN-7-2F），并研究了它对 C2H2/CO2 混合物的吸附分离能力。单晶 X 射线衍射分析阐明了 WN-7-2F 的结构，揭示了两种不同的笼型，BDC2--2F 配体中的氟原子战略性地位于窗口处。气体吸附研究表明，在 298 K 和 1 bar 条件下，WN-7-2F 对 C2H2 的吸附容量高达 103.6 cm3 g-1，大大超过了对 CO2 的吸附容量（58.5 cm3 g-1）。根据计算，理想吸附溶液理论（IAST）对 C2H2/CO2 分离的选择性为 3.0。动态混合气体突破测试证实了 MOF 在分离 C2H2/CO2 混合物方面的功效。DFT 计算表明，WN-7-2F 对 C2H2 的优先亲和力归因于多种静电相互作用，包括强烈的 C-H⋯F 相互作用。

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来源期刊

Inorganic Chemistry Communications 化学-无机化学与核化学

CiteScore

5.50

自引率

7.90%

发文量

1013

审稿时长

53 days

期刊介绍： Launched in January 1998, Inorganic Chemistry Communications is an international journal dedicated to the rapid publication of short communications in the major areas of inorganic, organometallic and supramolecular chemistry. Topics include synthetic and reaction chemistry, kinetics and mechanisms of reactions, bioinorganic chemistry, photochemistry and the use of metal and organometallic compounds in stoichiometric and catalytic synthesis or organic compounds.