Tuning the hydrogen storage properties of MOF-650: A combined DFT and GCMC simulations study

Yu, Suye; Jing, Guoliang; Li, Shina; Li, Zhifang; Ju, Xin

doi:10.1016/j.ijhydene.2019.12.114

Cited by 40 publications

(17 citation statements)

References 24 publications

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“…The calculation of the Coulomb interaction potential energy was obtained using the Ewald summation method. The LJ potential parameters were calculated using the Lorentz–Berthelot (LB) mixing rule ε italicij = ε italicii ε italicjj σ italicij = ( σ ii + σ jj ) / 2 In this work, all of the frameworks were assumed to be rigid in the simulations, so the bonding potential energy between molecules was ignored . The cutoff distance was fixed at 12 Å.…”

Section: Methodsmentioning

confidence: 99%

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Theoretical Design of MOFs and PSA Process for Efficient Separation of CF₄/NF₃

Zhang

Liu

et al. 2023

Ind. Eng. Chem. Res.

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Nitrogen trifluoride (NF 3 ) is a kind of electronic specialty gas used as an etchant for the production of semiconductor chips. However, trace amounts of CF 4 impurities in the NF 3 product have seriously limited its application. In this work, high-throughput calculations were used to efficiently screen the metal−organic frameworks (MOFs) with excellent CF 4 -selective adsorption performance based on the 796 MOFs from the CoRE MOF database and 10 top-performing materials were identified, in which JUCXEK stands out with the highest CF 4 selectivity of 50.15. We designed JUCXEK material by changing the metal sites, and Zr-JUCXEK was found to be the most promising material used in industry. The pressure swing adsorption (PSA) process simulation using Zr-JUCXEK as the adsorbent was further designed to verify its industrial values. The CF 4 outlet concentration and NF 3 recovery meet the industrial requirement, indicating that Zr-JUCXEK possesses the ability to remove CF 4 and obtain highquality NF 3 products.

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Section: Methodsmentioning

confidence: 99%

“…The calculation of the Coulomb interaction potential energy was obtained using the Ewald summation method. The LJ potential parameters were calculated using the Lorentz−Berthelot (LB) mixing rule 34 = ij ii jj…”

Section: Modeling and Simulation In Gcmcmentioning

confidence: 99%

Theoretical Design of MOFs and PSA Process for Efficient Separation of CF₄/NF₃

Zhang

Liu

et al. 2023

Ind. Eng. Chem. Res.

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“…Conventional adsorbent materials "such as silica gel and zeolite" have challenge low capacity/update and relatively slow adsorption kinetics [17]. With excellent hydrophilicity, extra-ordinary structure, and specific host-guest interactions, MOFs seem to be the coming species of sophisticated nanoporous materials for various purposes such as thermal energy storage [31], gas storage [32,33], cooling [34], indoor moisture control [35], and water desalination [36] [24]. The reticular synthesis method is usually applied for MOFs synthesis [37].…”

Section: Synthesis and Characteristics Of Mofsmentioning

confidence: 99%

Metal-organic frameworks in cooling and water desalination: Synthesis and application

Mohammed

Rezk

Askalany

et al. 2021

Renewable and Sustainable Energy Reviews

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“…The research related to hydrogen storage through MOFs is mainly divided into three aspects: (1) focus on the introduction of new functional groups to enhance the ability of hydrogen storage [ 31,32 ] ; (2) focus on strategies to improve the hydrogen storage capacity of MOFs [ 32–36 ] ; (3) focus on the interaction between adjacent or similar hydrogen storage sites. [ 27,37–39 ]…”

Section: Introductionmentioning

confidence: 99%

Hydrogen storage mechanism of metal–organic framework materials based on metal centers and organic ligands

Zhang,

Sun,

et al. 2023

Carbon Neutralization

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The effective storage and utilization of hydrogen energy is expected to solve the problems of energy shortage and environmental pollution currently faced by human society. Metal–organic framework materials (MOFs) have been shown by scientists to be very potential hydrogen storage materials. However, the current design methods and strategies for MOFs are still generally in the trial‐and‐error stage, and the research works are at the overall level. To solve the problems of directional design and rational construction of new MOFs, this work uses the principles and methods of coordination chemistry and crystal engineering to carry out the theoretical design and mechanism research of new MOFs for high‐efficiency hydrogen storage application scenarios. In this study, the structures selected for theoretical calculation were divided into two types: different ligands for the same metal (IRMOFs, MOF‐205, and DUT‐23‐Zn) and different metals for the same ligand (DUT‐23‐M [(M = Co, Ni, Cu, and Zn]). The model construction process, hydrogen loading with temperature, specific surface area, hydrogen adsorption energy, charge density and hydrogen storage mechanism of the above structures were analyzed, and the key indicators that may affect the hydrogen storage performance of MOFs were summarized: type and quantity of coordination metals, temperature, pressure, adsorption site and specific surface area.

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Tuning the hydrogen storage properties of MOF-650: A combined DFT and GCMC simulations study

Cited by 40 publications

References 24 publications

Theoretical Design of MOFs and PSA Process for Efficient Separation of CF₄/NF₃

Theoretical Design of MOFs and PSA Process for Efficient Separation of CF₄/NF₃

Metal-organic frameworks in cooling and water desalination: Synthesis and application

Hydrogen storage mechanism of metal–organic framework materials based on metal centers and organic ligands

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Tuning the hydrogen storage properties of MOF-650: A combined DFT and GCMC simulations study

Cited by 40 publications

References 24 publications

Theoretical Design of MOFs and PSA Process for Efficient Separation of CF4/NF3

Theoretical Design of MOFs and PSA Process for Efficient Separation of CF4/NF3

Metal-organic frameworks in cooling and water desalination: Synthesis and application

Hydrogen storage mechanism of metal–organic framework materials based on metal centers and organic ligands

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Product

Resources

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Theoretical Design of MOFs and PSA Process for Efficient Separation of CF₄/NF₃

Theoretical Design of MOFs and PSA Process for Efficient Separation of CF₄/NF₃