Potential application of metal-organic frameworks (MOFs) for hydrogen storage: Simulation by artificial intelligent techniques

Cao, Yan; Dhahad, Hayder A.; Zare, Sara Ghaboulian; Farouk, Naem; Anqi, Ali E.; Issakhov, Alibek; Raise, Amir

doi:10.1016/j.ijhydene.2021.08.167

Cited by 24 publications

(2 citation statements)

References 70 publications

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“…4,5 In addition, as reported by many authors, the adsorption energy of H 2 molecules for effective storage materials should fall between 0.1 eV/H 2 and 0.6 eV/H 2 . 6 Though numerous varieties of materials such as; metal hydrides, 7,8 graphene, 9,10 metal alloys, 11,12 metalorganic frameworks (MOF), 13,14 covalent-organic frameworks (COF) 15 and carbon nanostructures, 16,17 etc., have been investigated both theoretically and experimentally as potential hydrogen storage materials, but there are many drawbacks and unsolved issues to handle. The complex hydrides store hydrogen via a chemisorption mechanism which is highly irreversible and prevents easy desorption of hydrogen.…”

Section: Introductionmentioning

confidence: 99%

Reversible hydrogen storage in Li‐functionalized [2,2,2]paracyclophane at cryogenic to room temperatures: A computational quest

Sahoo

Sahu

2023

Energy Storage

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In this work, we have studied the H2 adsorption‐desorption properties and storage capacities of [2,2,2]paracyclophane (PCP222) functionalized with Li atoms, using dispersion‐corrected density functional theory and molecular dynamic simulation. The Li atom was found to bond strongly with the benzene ring of PCP222 via Dewar interaction. Subsequently, the calculation of the diffusion energy barrier revealed a significantly high energy barrier of 1.38 eV, preventing the Li clustering on PCP222. The host material, PCP222‐3Li, adsorbed up to 15H2 molecules via charge polarization mechanism with an average adsorption energy of 0.145 eV/5H2, suggesting physisorption type of adsorption. The PCP222 functionalized with three Li atoms showed a maximum hydrogen uptake capacity of up to 8.32 wt%, which was fairly above the US‐DOE criterion. The practical H2 storage estimation revealed that the PCP222‐3Li desorbed 100% of adsorbed H2 molecules at the temperature range of 260 K to 300 K and pressure range of 1 bar to 10 bar. The maximum H2 desorption temperature estimated by the Vant‐Hoff relation was found to be 219 K and 266 K at 1 bar and 5 bar, respectively. The ADMP molecular dynamics simulations assured the reversibility of adsorbed H2 and the structural integrity of the host material at sufficiently above the desorption temperature (300 K and 500 K). Therefore, the Li‐functionalized PCP222 can be considered as a thermodynamically viable and potentially reversible H2 storage material below room temperature.

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Section: Introductionmentioning

confidence: 99%

Reversible hydrogen storage in Li‐functionalized [2,2,2]paracyclophane at cryogenic to room temperatures: A computational quest

Sahoo

Sahu

2023

Energy Storage

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“…[11][12][13] In the present work, we have focused on the issue of effective hydrogen storage under ambient conditions, following the criteria of US-DOE. Carbon-based nanomaterials, 14,15 including fullerenes and 2-d materials, 16,17 carbon nanotubes, 18 graphene, 19 and metal-organic frameworks, 20,21 have drawn a lot of research attention in the last few years due to their unique properties like porosity, thermal stabilities, and low densities suitable for gas storage. Early reports have established that pure carbon substrates are chemically insensitive to the hydrogen molecules and can bind only one H 2 molecule on each site with a very low binding energy (4 to 5 kJ/mol).…”

Section: Introductionmentioning

confidence: 99%

Reversible hydrogen storage capacity of Li and Sc doped novel C ₈ N ₈ cage: Insights from density functional theory

Sahoo

Sahu

2022

Intl J of Energy Research

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Summary In this work, we designed and addressed the hydrogen storage capacities of Li and Sc doped novel C8N8 cages using dispersion corrected density functional theory (DFT‐D3). The stabilities of C8N8Li2 and C8N8Sc2 cages were confirmed by chemical hardness, HOMO‐LUMO gaps, and molecular dynamic simulations. Both C8N8Li2 and C8N8Sc2 could adsorb 5H2 molecules with an average hydrogen adsorption energy of 0.187 and 0.291 eV/H2, keeping the original structure intact. The H2 molecules interacted with the Li/Sc via Niu‐Rao‐Jena and Kubas type interactions, and the charge re‐distribution in H2 molecules in C8N8Li2‐nH2 and C8N8Sc2‐nH2 showed that H2 molecules were adsorbed in a quasi‐molecular fashion. The molecular dynamics simulation revealed the thermal stability and structural integrity of Li and Sc decorated C8N8 cages at a relatively high temperature of 400 K, and at 300 K most of the H2 molecules were desorbed from the host material, keeping their initial structure intact, which confirmed their reversibility. The practical H2 storage capacities of C8N8Li2 and C8N8Sc2 cages at temperature and pressure ranges of 40 to 160 K, 40 to 180 K, and 10 to 60 bar were found to be 8.32 wt%, and 6.33 wt%, which were fairly above the target of US‐DOE (5.5 wt% by 2025). At the temperature and pressure range of 220 to 280 K and 30 to 60 bar, the gravimetric density of both the cages was approximately 5.5 wt%. Hence, the newly designed C8N8Li2 and C8N8Sc2 cages can be considered as potential candidates for reversible hydrogen storage systems.

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Sol-gel synthesis, characterization, and electrochemical evaluation of magnesium aluminate spinel nanoparticles for high-capacity hydrogen storage

Eslami,

Lachini,

Shaterian

et al. 2023

J Sol-Gel Sci Technol

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In this research, we successfully synthesized magnesium aluminate (MgAl2O4) spinel nanoparticles using a sol-gel process, with stearic acid serving as a capping agent. The synthesis process involved calcination at 900 °C for 4 h, resulting in the formation of nanoparticles with an average crystallite size of approximately 12 nm, as determined through Debye–Scherrer analysis and X-ray diffraction (XRD) data. The optical band gap was measured as 2.84 eV using Diffuse Reflectance Spectroscopy (DRS) analysis. Additionally, we found the mean pore size of the nanoparticles to be 20.2 nm through Brunauer–Emmett–Teller (BET) analysis. We characterized the resulting powders using various techniques, including Fourier Transform Infrared (FTIR) spectroscopy, Field Emission Scanning Electron Microscopy (FESEM), Energy-Dispersive X-ray Spectroscopy (EDS), and Vibrating Sample Magnetometry (VSM). We conducted electrochemical investigations utilizing the Chronopotentiometry (CP) technique. The electrochemical analysis demonstrated that MgAl2O4 spinel nanoparticles exhibit a noteworthy hydrogen storage capacity of 4000 mAh/g, highlighting their potential as promising candidates for hydrogen storage applications. This comprehensive study underscores the successful synthesis, thorough characterization, and exceptional electrochemical performance of MgAl2O4 spinel nanoparticles, firmly positioning them as valuable materials for advancing hydrogen storage technologies. Graphical Abstract

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Potential application of metal-organic frameworks (MOFs) for hydrogen storage: Simulation by artificial intelligent techniques

Cited by 24 publications

References 70 publications

Reversible hydrogen storage in Li‐functionalized [2,2,2]paracyclophane at cryogenic to room temperatures: A computational quest

Reversible hydrogen storage in Li‐functionalized [2,2,2]paracyclophane at cryogenic to room temperatures: A computational quest

Reversible hydrogen storage capacity of Li and Sc doped novel C ₈ N ₈ cage: Insights from density functional theory

Sol-gel synthesis, characterization, and electrochemical evaluation of magnesium aluminate spinel nanoparticles for high-capacity hydrogen storage

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Potential application of metal-organic frameworks (MOFs) for hydrogen storage: Simulation by artificial intelligent techniques

Cited by 24 publications

References 70 publications

Reversible hydrogen storage in Li‐functionalized [2,2,2]paracyclophane at cryogenic to room temperatures: A computational quest

Reversible hydrogen storage in Li‐functionalized [2,2,2]paracyclophane at cryogenic to room temperatures: A computational quest

Reversible hydrogen storage capacity of Li and Sc doped novel C 8 N 8 cage: Insights from density functional theory

Sol-gel synthesis, characterization, and electrochemical evaluation of magnesium aluminate spinel nanoparticles for high-capacity hydrogen storage

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Reversible hydrogen storage capacity of Li and Sc doped novel C ₈ N ₈ cage: Insights from density functional theory