Investigation of the hydrogen adsorbed density inside the pores of MOF-5 from path integral grand canonical Monte Carlo at supercritical and subcritical temperature

Durette, David; Bénard, Pierre; Zacharia, Renju; Chahine, Richard

doi:10.1007/s11434-016-1027-9

Cited by 16 publications

(10 citation statements)

References 47 publications

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“…This indicated that high the molar ratio of the metal ions to the ligands may urge MOF-5 into self-confining, resulting in regular cubic morphology and large crystallite size. The results are consistent with the results of David Durette's [22]. Therefore, the optimum molar ratio of metal ions to ligands was set to 2:1.…”

Section: Tga Analysis Of the Crystal Mof-5supporting

confidence: 86%

Study on the structure activity relationship of the crystal MOF-5 synthesis, thermal stability and N2 adsorption property

Wang

Xie

Xia

et al. 2020

High Temperature Materials and Processes

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AbstractThe parallel flow drop solvothermal method was utilized to synthesize the crystal of MOF-5 by taking the molar ratio of the metal ions to the organic ligands of 2:1 at 140∘C, and the reaction time at 12 hours. Meanwhile, the structure and properties of MOF-5 were characterized by the X-ray diffraction (XRD), scanning electron microscope (SEM), thermogravimetric analysis (TGA) and fourier transform infrared spectroscopy (FTIR). SEM analysis shown that the crystal morphology of MOF-5 changed from sheet to cubic with increasing reaction temperature and molar ratio of the metal ions to the organic ligands, and its thermal stability was also gradually increased. TGA analysis shown that its thermal stability could live up to 489.36∘C. FTIR analysis shown that the terephthalic acid is completely protonated, and the Zn2+ and the carboxyl group are formed by the coordination of the multi-tooth bridge in the crystal of MOF-5. Then the structure activity relationship of the crystal MOF-5 synthesis, microstructural, thermal stability and N2 adsorption property were further studied.

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Section: Tga Analysis Of the Crystal Mof-5supporting

confidence: 86%

Study on the structure activity relationship of the crystal MOF-5 synthesis, thermal stability and N2 adsorption property

Wang

Xie

Xia

et al. 2020

High Temperature Materials and Processes

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“…Unfortunately, training on experimental H 2 storage data in MOFs is non-trivial 1,2,6,[66][67][68] : experimental uptake data are generally restricted to a relatively small number of MOFs, and can depend sensitively upon the experimental conditions and the purity of the sample. 2,67,69 Employing a dataset based on a consistent set of computational predictions may be a better choice. 62,63 Earlier work has demonstrated that accurate isotherms for H 2 uptake in MOFs can be predicted using the pseudo-Feynman-Hibbs potential (to describe H 2 ) combined with general interatomic potentials to describe the MOF.…”

Section: Introductionmentioning

confidence: 99%

Predicting hydrogen storage in MOFs via machine learning

Ahmed

Siegel

2021

Patterns

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“…The density of adsorbed hydrogen, ρ a , is often assumed to be equal or even higher than the density of liquid hydrogen [42]. Based on this assumption, ρ a can be considered as a constant, thus the volume of the adsorbed phase varies with time.…”

Section: Volume Of Hydrogen In the Bulk Phase And In The Adsorbed Phasementioning

confidence: 99%

Modelling of a hydrogen thermally driven compressor based on cyclic adsorption-desorption on activated carbon

Sdanghi

Nicolas

Mozet³

et al. 2019

International Journal of Hydrogen Energy

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Thermally driven hydrogen compression by cyclic hydrogen adsorption-desorption on activated carbon is presented therein. Hydrogen compression occurs through heat exchange, which allows physisorbed hydrogen to desorb at higher temperature in a given volume. The physical nature of hydrogen adsorption on porous carbon allows reversible desorption, and a flow of compressed hydrogen is then obtained by running adsorption/desorption cycles repeatedly. We investigated the feasibility of such a system through numerical simulations by taking into account both mass and energy balances, and adsorption thermodynamics. We showed that high-pressure hydrogen, up to 70 MPa, can be obtained by simply lowering and/or increasing the system temperature. Such a system opens new perspectives in the frame of the Hydrogen Supply Chain.

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Investigation of the hydrogen adsorbed density inside the pores of MOF-5 from path integral grand canonical Monte Carlo at supercritical and subcritical temperature

Cited by 16 publications

References 47 publications

Study on the structure activity relationship of the crystal MOF-5 synthesis, thermal stability and N2 adsorption property

Study on the structure activity relationship of the crystal MOF-5 synthesis, thermal stability and N2 adsorption property

Predicting hydrogen storage in MOFs via machine learning

Modelling of a hydrogen thermally driven compressor based on cyclic adsorption-desorption on activated carbon

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