Exploring the limits of csq-Zr-MOFs in Adsorption Heat Pumps: a computational study of their potential for cooling and heating applications

IF 3 4区 工程技术 Q3 CHEMISTRY, PHYSICAL
Mikhail Suyetin, Maxim V. Peskov, Udo Schwingenschlögl, Lev Sarkisov
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引用次数: 0

Abstract

Adsorption Heat Pumps (AHPs) promise to play a leading role in achieving targets for decarbonization and reducing worldwide energy consumption. Metal-organic frameworks (MOFs) have been extensively explored in recent years as the medium for AHP due to their outstanding tunability, large surface area, and pore volume. In this work, we computationally design a series of Zr-MOFs with a csq topology using organic linkers of varying lengths to investigate the improvement of the coefficient of performance for heating (COPH) and cooling (COPC). Employing DFT methods, we assess the mechanical stability of these csq-Zr-MOFs by analyzing bulk modulus, shear modulus, and Young’s modulus. We set criteria for mechanical stability, requiring hypothetical csq-Zr-MOFs to have superior or at least equal mechanical properties compared to the experimentally obtained reference MOFs: DUT-6, DUT-60, and MOF-399. It is encouraging to observe that mechanically stable, in silico designed csq-Zr-MOF-5T demonstrates superior cooling performance with a COPC = 0.88. Furthermore, 5T approaches the theoretical COPH limit with a COPH = 1.91. This highlights the importance of pore engineering in optimizing MOF properties. In addition to creating new types of MOFs, we advocate for fine-tuning the existing MOFs using molecular simulations as a guidance.

探索csq-Zr-MOFs在吸附热泵中的限制:对其冷却和加热应用潜力的计算研究
吸附热泵(AHPs)有望在实现脱碳目标和减少全球能源消耗方面发挥主导作用。近年来,金属-有机框架(mof)由于其出色的可调性、大表面积和孔隙体积,作为AHP的介质得到了广泛的探索。在这项工作中,我们使用不同长度的有机连接器计算设计了一系列具有csq拓扑的zr - mof,以研究加热(COPH)和冷却(COPC)性能系数的改善。采用DFT方法,我们通过分析体积模量、剪切模量和杨氏模量来评估这些csq- zr - mof的力学稳定性。我们设定了机械稳定性的标准,要求假设的csq- zr - mof与实验获得的参考mof (DUT-6、DUT-60和MOF-399)相比具有优越或至少相等的机械性能。令人鼓舞的是,机械稳定的、硅设计的csq-Zr-MOF-5T具有优异的冷却性能,COPC = 0.88。此外,5T接近理论COPH极限,COPH = 1.91。这凸显了孔隙工程在优化MOF性能方面的重要性。除了创建新型mof外,我们还提倡使用分子模拟作为指导对现有mof进行微调。
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来源期刊
Adsorption
Adsorption 工程技术-工程:化工
CiteScore
8.10
自引率
3.00%
发文量
18
审稿时长
2.4 months
期刊介绍: The journal Adsorption provides authoritative information on adsorption and allied fields to scientists, engineers, and technologists throughout the world. The information takes the form of peer-reviewed articles, R&D notes, topical review papers, tutorial papers, book reviews, meeting announcements, and news. Coverage includes fundamental and practical aspects of adsorption: mathematics, thermodynamics, chemistry, and physics, as well as processes, applications, models engineering, and equipment design. Among the topics are Adsorbents: new materials, new synthesis techniques, characterization of structure and properties, and applications; Equilibria: novel theories or semi-empirical models, experimental data, and new measurement methods; Kinetics: new models, experimental data, and measurement methods. Processes: chemical, biochemical, environmental, and other applications, purification or bulk separation, fixed bed or moving bed systems, simulations, experiments, and design procedures.
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