Efficient Gas Adsorption in MUT-11: Insights from Theoretical Calculations and GCMC Simulations

IF 3.2 2区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY
Mozhgan Parsaei, Kamran Akhbari*, Emmanuel Tylianakis*, George E. Froudakis and Jonathan M. White, 
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Abstract

Effective separation of C2H2/CO2, N2/CO2, and H2/CO2 is crucial yet difficult in industrial applications, such as petrochemical production, natural gas processing, and environmental management. The conventional approach of pore sieving faces significant challenges in distinguishing gases with similar properties. In this study, a three-dimensional metal–organic framework (MOF) based on cadmium, referred to as MUT-11 ([Cd2(DBrTPA)2(DMF)3]; where DBrTPA = 2,5-dibromoterephthalic acid), was synthesized using various synthetic methods and extensively characterized using multiple analytical techniques. Additionally, the stability of MUT-11 was evaluated by subjecting it to different organic solvents. To investigate the adsorption properties of CO2, C2H2, N2, and H2 gases in both pure and binary states, the MUT-11 structure underwent rigorous simulation-based analysis employing grand canonical Monte Carlo (GCMC)) simulations. GCMC simulations were utilized to assess the structure’s effectiveness in adsorbing light gases and separating binary mixtures into their individual components under specific thermodynamic conditions. The structure proved to be very efficient in adsorbing at low pressure, CO2, and C2H2 since the pores of the material are filled very early. Similar GCMC simulations were conducted on dual component mixtures of CO2–H2, CO2–N2, and CO2–C2H2. MUT-11 proved to be very selective for CO2 over any other gas studied.

Abstract Image

mut11的高效气体吸附:来自理论计算和GCMC模拟的见解
有效分离C2H2/CO2、N2/CO2和H2/CO2在石化生产、天然气加工和环境管理等工业应用中是至关重要的,但也是困难的。传统的孔隙筛分方法在区分具有相似性质的气体方面面临重大挑战。在本研究中,基于镉的三维金属有机骨架(MOF),称为MUT-11 ([Cd2(DBrTPA)2(DMF)3];其中DBrTPA = 2,5-二溴对苯二甲酸),通过多种合成方法合成,并使用多种分析技术进行了广泛的表征。此外,通过不同的有机溶剂对mut11的稳定性进行了评价。为了研究纯态和二元态下的CO2、C2H2、N2和H2气体的吸附特性,采用大正则蒙特卡罗(GCMC)模拟对mut11结构进行了严格的模拟分析。利用GCMC模拟来评估该结构在特定热力学条件下吸附轻气体和将二元混合物分离成各自组分的有效性。由于材料的孔隙很早就被填满,因此这种结构在低压、CO2和C2H2的吸附中被证明是非常有效的。对CO2-H2、CO2-N2和CO2-C2H2的双组分混合物进行了类似的GCMC模拟。事实证明,mut11对二氧化碳的选择性比所研究的任何其他气体都强。
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来源期刊
Crystal Growth & Design
Crystal Growth & Design 化学-材料科学:综合
CiteScore
6.30
自引率
10.50%
发文量
650
审稿时长
1.9 months
期刊介绍: The aim of Crystal Growth & Design is to stimulate crossfertilization of knowledge among scientists and engineers working in the fields of crystal growth, crystal engineering, and the industrial application of crystalline materials. Crystal Growth & Design publishes theoretical and experimental studies of the physical, chemical, and biological phenomena and processes related to the design, growth, and application of crystalline materials. Synergistic approaches originating from different disciplines and technologies and integrating the fields of crystal growth, crystal engineering, intermolecular interactions, and industrial application are encouraged.
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