Modeling porous channels in Ga-MOFs for hydrogen storage applications in membranes

IF 3.2 3区化学 Q2 CHEMISTRY, INORGANIC & NUCLEAR

Journal of Solid State Chemistry Pub Date : 2025-01-02 DOI:10.1016/j.jssc.2025.125179

E.A. Mukhanova , V.O. Shevchenko , M.V. Kalmakhelidze , I.L. Fisli , A.V. Penkova , A.V. Soldatov

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Abstract

In our study we investigate the topology and pore characteristics of Ga-based metal-organic frameworks (Ga-MOFs) with a focus on their potential applications in hydrogen storage. We analyzed various Ga-MOF structures from the QMOF database to understand how different topologies affect their ability to efficiently store and separate hydrogen using advanced modeling tools, such as ToposPro, MOFid and CrystalNets. Our results indicate that Ga-MOFs exhibiting the bpq, 3,3,4,4T9, and 6,8T21 topologies possess distinct one-dimensional pore channels, which enhance hydrogen adsorption capacity and facilitate molecular transport. By clarifying the relationship between crystal topology and hydrogen interaction properties, future developments in gas storage and separation technologies can be informed. This work highlights the critical role of the pore structure in optimizing the functionality of MOFs and sets the foundation for further exploration of Ga-MOFs in energy applications.

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来源期刊

Journal of Solid State Chemistry 化学-无机化学与核化学

CiteScore

6.00

自引率

9.10%

发文量

848

审稿时长

25 days

期刊介绍： Covering major developments in the field of solid state chemistry and related areas such as ceramics and amorphous materials, the Journal of Solid State Chemistry features studies of chemical, structural, thermodynamic, electronic, magnetic, and optical properties and processes in solids.