Selective Separation of C8 Aromatics by an Interpenetrating Metal–Organic Framework Material

IF 4.7 2区化学 Q1 CHEMISTRY, INORGANIC & NUCLEAR

Inorganic Chemistry Pub Date : 2024-09-27 DOI:10.1021/acs.inorgchem.4c0296910.1021/acs.inorgchem.4c02969

Na Sun*, Xue Zhou, Han Yu, Xiuwen Si, Fu Ding, Yaguang Sun* and Michael J. Zaworotko*,

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引用次数: 0

Abstract

O-xylene (OX) is an important chemical raw material, but it is often produced in mixtures with other C₈ aromatics. Similar physicochemical properties of the C₈ isomers make their separation and purification very difficult and energy intensive. There is an unmet need for an adsorbent that would be effective for the separation of OX from the other C₈ isomers. This work reports a three-dimensional interpenetrated metal–organic framework, SYUCT-110, that interacts with each of the single-component C₈ isomers to form. The selectivity of C₈ aromatic hydrocarbons was determined through liquid-phase batch uptake experiments. The results revealed that the selectivity order was OX > PX > MX > ethylbenzene (EB). The selectivity values were found to be 2.63, 1.58, 5.51, 3.71, 1.86, and 3.02 for OX/MX, OX/PX, OX/EB, PX/MX, MX/EB, and PX/EB, respectively. The adsorption capacity of OX was 71 mg/g. Grand Canonical Monte Carlo simulations were used to study the C₈ adsorption sites, revealing that π···π interactions are the main reason for the observed adsorption selectivity. The adsorption energy calculation results also verified the selectivity of SYUCT-110 for the synthesis of OX.

A three-dimensional interpenetrating metal–organic framework material (SYUCT-110) comprising one-dimensional diamond-shaped channels. Due to the weak interaction between SYUCT-110 and C₈ isomers, it exhibits selective separation of C₈ aromatics. SYUCT-110 can selectively separate o-xylene from C₈ aromatics. It achieves a notable selectivity of 5.5 for the OX/EB liquid-phase mixture.

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利用互穿金属有机框架材料选择性分离 C8 芳烃

邻二甲苯（OX）是一种重要的化工原料，但它经常与其他 C8 芳烃混合生产。由于 C8 异构体具有相似的物理化学特性，因此它们的分离和提纯非常困难，而且需要耗费大量能源。因此，我们需要一种能有效分离 OX 和其他 C8 异构体的吸附剂。本研究报告介绍了一种三维互穿金属有机框架 SYUCT-110，该框架可与每种单组分 C8 异构体相互作用而形成。通过液相批量吸收实验确定了 C8 芳烃的选择性。结果显示，选择性顺序为 OX > PX > MX > 乙苯（EB）。OX/MX、OX/PX、OX/EB、PX/MX、MX/EB 和 PX/EB 的选择性值分别为 2.63、1.58、5.51、3.71、1.86 和 3.02。OX 的吸附容量为 71 毫克/克。利用大卡农蒙特卡罗模拟研究了 C8 的吸附位点，发现 π---π 相互作用是观察到的吸附选择性的主要原因。吸附能计算结果也验证了 SYUCT-110 合成 OX 的选择性。由于 SYUCT-110 与 C8 异构体之间的相互作用很弱，因此它可以选择性地分离 C8 芳烃。SYUCT-110 可以选择性地分离邻二甲苯和 C8 芳烃。它对 OX/EB 液相混合物的选择性高达 5.5。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Inorganic Chemistry 化学-无机化学与核化学

CiteScore

7.60

自引率

13.00%

发文量

1960

审稿时长

1.9 months

期刊介绍： Inorganic Chemistry publishes fundamental studies in all phases of inorganic chemistry. Coverage includes experimental and theoretical reports on quantitative studies of structure and thermodynamics, kinetics, mechanisms of inorganic reactions, bioinorganic chemistry, and relevant aspects of organometallic chemistry, solid-state phenomena, and chemical bonding theory. Emphasis is placed on the synthesis, structure, thermodynamics, reactivity, spectroscopy, and bonding properties of significant new and known compounds.