Design of three-dimensional nanotube-fullerene-interconnected framework for hydrogen storage

Shi, Mingmin; Bi, Lan; Huang, Xin; Meng, Zhaoshun; Wang, Yunhui; Yang, Zhihong

doi:10.1016/j.apsusc.2020.147606

Cited by 24 publications

(3 citation statements)

References 75 publications

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“…[42] The results for adsorption enthalpy obtained by GCMCs are in agreement with recent research results. [21,[43][44][45] It can also be concluded from the change curve of adsorption enthalpy that, at fixed temperature, the adsorption enthalpy decreases gradually with an increase in pressure. At fixed pressure, as the temperature increases, the binding energy of hydrogen molecules will de-066803-4 crease and the hydrogen storage gravimetric ratio will also decrease.…”

Section: Resultsmentioning

confidence: 99%

Grand canonical Monte Carlo simulation study of hydrogen storage by Li-decorated pha-graphene

Zhang

et al. 2023

Chinese Phys. B

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Grand canonical Monte Carlo simulation(GCMCs) is utilized for studying hydrogen storage gravimetric density by the pha-graphene at different metal densities, temperatures, and pressures. It is demonstrated that the optimum adsorbent location of the Li atom is the center of the seven-membered ring of pha-graphene. The binding energy of Li-decorated pha-graphene is larger than the cohesive energy of Li atoms, implying that Li can be distributed on the surface of pha-graphene without forming metal clusters. We fitted the force field parameters of Li and C atoms at different positions and performed GCMCs to study the absorption capacity of H2. The capacity of hydrogen storage was studied by the different density Li decoration. The maximum hydrogen storage capacity of 4Li-decorated pha-graphene was 15.88 wt% at 77 K and 100 bar. The enthalpy values of adsorption at the three densities are in the ideal range of 15 kJ/mol-25 kJ/mol. The GCMC results at different pressures and temperatures show that with the increase of Li decorative density, the hydrogen storage gravimetric ratio of pha-graphene decreases but can reach the standard of 2025 DOE (5.5 wt%). Therefore, pha-graphene is considered as a potential hydrogen storage material.

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Section: Resultsmentioning

confidence: 99%

Grand canonical Monte Carlo simulation study of hydrogen storage by Li-decorated pha-graphene

Zhang

et al. 2023

Chinese Phys. B

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“…These include complicated desorption processes that require high temperatures ranging from 200˚C to 600˚C [5][6][7], as well as slow charge-discharge processes due to the inherent high activation energy required for chemical bond formation [8,9]. In contrast, physisorption materials are porous substances such as zeolite [10], carbon based materials [11][12][13][14][15][16], covalence organic frameworks (COFs) [17][18][19][20] and metal organic frameworks (MOFs) [21]. They are able to facilitate the diffusion of H 2 molecules into their pores, where they become attached to the pore surfaces through barrierless physical attractions such as Van der Waals and electrostatic interactions [10][11][12][13][14][15][16][17][18][19][20][21].…”

Section: Introductionmentioning

confidence: 99%

“…In contrast, physisorption materials are porous substances such as zeolite [10], carbon based materials [11][12][13][14][15][16], covalence organic frameworks (COFs) [17][18][19][20] and metal organic frameworks (MOFs) [21]. They are able to facilitate the diffusion of H 2 molecules into their pores, where they become attached to the pore surfaces through barrierless physical attractions such as Van der Waals and electrostatic interactions [10][11][12][13][14][15][16][17][18][19][20][21]. These materials offer the advantage of fast charge-discharge processes due to the reversibility of physical adsorption [22,23].…”

Section: Introductionmentioning

confidence: 99%

H2 adsorption isotherms of Mg-MOF-74 isoreticulars: An integrated approach utilizing a thermochemical model and density functional theory

Nguyen,

Cong-Phuong,

Le-Hoang

et al. 2023

Comm. Phys.

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A thermochemical model was developed to calculate the H2 adsorption isotherm of theoriginal Mg-MOF-74 framework, and its computationally designed isoreticular employing the adsorption energies and vibrational frequencies obtained from density functional theory calculations as input variables. The model reasonably replicates the experimental adsorption isotherm of the original framework at -196oC within the pressure range up to 1 bar. The strongest adsorption site of the new Mg-MOF-74 isoreticular exhibits saturation at lower pressure compared to the original one, despite a lower adsorption energy. This emphasizes the importance of vibrational, rotational, and translational contributions for comprehensively assessing the site’s adsorption performance. Because only the strongest adsorption site was taken into account for the site-site interaction, the model is only valid for low coverage rates of secondary sites. Consequently, it strongly overestimates the hydrogen uptake of the original isoreticular at higher temperature and pressure ranges where the cumulative coverage rate of the secondary adsorption sites is comparable to that of the strongest sites. In contrast, the model remains valid for the new isoreticular at a specific temperature between -40oC and 60oC within the pressure range up to 25 bar where the coverage rate of the secondary adsorption site is low. Its predictions highlights the significantly improved performance of the new framework compared to the original framework. Specially, it achieves a gravimetric hydrogen uptake value between 2.8 wt% and 1.9 wt% at a pressure of 25 bar within the mentioned temperature swing which is substantially higher than that of the original framework.

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Fullerene for Green Hydrogen Energy Application

Kumar,

Kumar

2024

Carbon‐based Nanomaterials for Green Applications

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Design of three-dimensional nanotube-fullerene-interconnected framework for hydrogen storage

Cited by 24 publications

References 75 publications

Grand canonical Monte Carlo simulation study of hydrogen storage by Li-decorated pha-graphene

Grand canonical Monte Carlo simulation study of hydrogen storage by Li-decorated pha-graphene

H2 adsorption isotherms of Mg-MOF-74 isoreticulars: An integrated approach utilizing a thermochemical model and density functional theory

Fullerene for Green Hydrogen Energy Application

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