分子模拟和实验研究在室温和较低温度下通过两个金属有机框架对Ar/He气体混合物的吸附性分离

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Shoucheng Cui^1,2,3, Jiasi Zhao^1,2,3, Hongbo Xu^1,2

¹Technical Institute of Physics and Chemistry, Chinese Academy of Sciences, Beijing 100190, China.

Langmuir : the ACS journal of surfaces and colloids

|February 26, 2025

概括

这项研究表明,ZIF-67和MIL-53的金属有机框架 (MOF) 有效地分离了气混合物. 较低的温度显著提高了分离性能,Ar吸附偏好与结合能量的差异有关.

科学领域:

材料科学材料科学材料科学
化学工程是化学工程的重要组成部分.
物理化学物理化学

背景情况:

气体分离对于工业过程至关重要.
金属有机框架 (MOF) 为选择性吸附提供可调节的特性.
由于它们的特性相似,有效地分离 (Ar) 和 (He) 是一个挑战.

研究的目的:

为了研究ZIF-67和MIL-53的吸附分离性能,用于Ar/He混合气体.
评估温度和料成分对分离效率的影响.
通过分子模拟,阐明竞争性吸附的基本机制.

主要方法:

在ZIF-67和MIL-53上对Ar和He的吸附等温体的实验性确定 () 在298,200和150K.
大法典蒙特卡罗 (GCMC) 模拟和理想吸附溶液理论 (IAST) 用于选择性计算.
突破性实验,以评估在不同条件下的真实世界分离性能.
分子模拟分析吸附的同质热量,吸附能量分布和结合能量的分子模拟.

主要成果:

在研究的温度范围内,ZIF-67和MIL-53 ((Al) 均表现出Ar比He的优先吸附.
在较低的温度 (150 K) 中,分离性能显著提高.
分子模拟显示,MOF位点和气体分子之间的结合能量的差异决定了Ar的优先吸附.

结论:

ZIF-67和MIL-53 ((Al) 是用于Ar/He分离的有希望的材料.
降低操作温度是提高Ar/He分离效率的有效策略.
了解结合能是设计选择性气体吸附的MOF的关键.

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