High-Pressure Hydrogen Adsorption on a Porous Electron-Rich Covalent Organonitridic Framework

Murialdo, Maxwell; Weadock, Nicholas J.; Liu, Yiqun; Ahn, Channing C.; Baker, Sarah E.; Landskron, Kai; Fultz, B.

doi:10.1021/acsomega.8b03206

Cited by 12 publications

(8 citation statements)

References 45 publications

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“…The US Department of Energy (DOE) challenged scientists to achieve onboard vehicle H 2 storage systems in 2020 (4.5 wt%) and 2025 (5.5 wt%) and achievable (6.5 wt%) targets for onboard hydrogen storage equipment to be used in light-duty vehicles. 10 Carbon-based nanomaterials 8,[11][12][13][14][15] such as graphene, 3,16 graphite, graphite nanofibers, carbon nanotubes, fullerenes, metal-organic frameworks (MOFs), and covalent-organic frameworks (COFs) [17][18][19][20] have been examined as potential H 2 storage materials because of their chemical stability, large specific surface area, and lightweight. In general, researchers use two different successful hydrogen storage forms: atomic (through chemical adsorption) and molecular forms (through physical adsorption).…”

Section: Discussionmentioning

confidence: 99%

“…Carbon‐based nanomaterials such as graphene, graphite, graphite nanofibers, carbon nanotubes, fullerenes, metal‐organic frameworks (MOFs), and covalent‐organic frameworks (COFs) have been examined as potential H 2 storage materials because of their chemical stability, large specific surface area, and lightweight. In general, researchers use two different successful hydrogen storage forms: atomic (through chemical adsorption) and molecular forms (through physical adsorption) .…”

Section: Introductionmentioning

confidence: 99%

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Boron‐ and nitrogen‐doped penta‐graphene as a promising material for hydrogen storage: A computational study

Sathishkumar

Chen

2019

Int J Energy Res

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Summary We fulfill a comprehensive study based on density functional theory (DFT) computations to cast insight into the dissociation mechanism of hydrogen molecule on pristine, B‐, and N‐doped penta‐graphene. The doping effect has been also illustrated by varying the concentration of dopant from 4.2 at% (one doping atom in 24 host atoms) to 8.3 at% (two doping atoms in 24 host atoms) and by contemplating different doping sites. Our theoretical investigation shows that the adsorption energy of H2 molecule and H atom on the substrate can be substantially enhanced by incorporating boron or nitrogen into penta‐graphene sheet. The B‐ and N‐doped penta‐graphene can effectively decompose H2 molecule into two H atoms. Our results demonstrate that activation energies for H2 dissociation and H diffusion on the B‐ and N‐doped penta‐graphene are much smaller than the pristine penta‐graphene. Further investigation of increasing concentration dopants of the penta‐graphene sheet gives sufficiently low activation barrier for H2 dissociation process. This investigation reveals that the boron and nitrogen dopants can act as effective active site for H2 dissociation and storage.

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Section: Discussionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Boron‐ and nitrogen‐doped penta‐graphene as a promising material for hydrogen storage: A computational study

Sathishkumar

Chen

2019

Int J Energy Res

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“…Other applications and properties of these hybrid crystalline porous materials, far from the abovementioned properties and performances of MOFs, such as ion transportation and ion conduction [84,85], proton transportation [86,87], catalytic performance [88,89], and energy storage [90][91][92], have also been investigated with an MD approach on a small scale.…”

Section: Other Mofs Applications From a Molecular Dynamics Perspectivementioning

confidence: 99%

Metal–Organic Framework (MOF) through the Lens of Molecular Dynamics Simulation: Current Status and Future Perspective

Mashhadzadeh

Taghizadeh

et al. 2020

J. Compos. Sci.

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As hybrid porous structures with outstanding properties, metal–organic frameworks (MOFs) have entered into a large variety of industrial applications in recent years. As a result of their specific structure, that includes metal ions and organic linkers, MOFs have remarkable and tunable properties, such as a high specific surface area, excellent storage capacity, and surface modification possibility, making them appropriate for many industries like sensors, pharmacies, water treatment, energy storage, and ion transportation. Although the volume of experimental research on the properties and performance of MOFs has multiplied over a short period of time, exploring these structures from a theoretical perspective such as via molecular dynamics simulation (MD) requires a more in-depth focus. The ability to identify and demonstrate molecular interactions between MOFs and host materials in which they are incorporates is of prime importance in developing next generations of these hybrid structures. Therefore, in the present article, we have presented a brief overview of the different MOFs’ properties and applications from the most recent MD-based studies and have provided a perspective on the future developments of MOFs from the MD viewpoint.

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“…Therefore, the idea of adsorptive storage can be considered an attractive option. In this method, a storage density close to the density of liquid hydrogen can be achieved at a much higher temperature than 20 K. In previous studies, hydrogen adsorption on materials, like metal hydrides, chemical hydrides, metal–organic frameworks (MOFs), and carbon nanostructures, was reported. − The hydrogen storage capacity of these materials was reported to be good enough for many commercial applications, such as hydrogen fuel cells. However, these materials are not good as adsorbents for H 2 at near-ambient conditions.…”

Section: Introductionmentioning

confidence: 99%

Role of Pore Structure Parameters of Clay and Modified Clay Minerals on Their Hydrogen Adsorption at Low- and High-Pressure Conditions

et al. 2023

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Hydrogen can act as a potential alternative to fossil fuels; however, storage of this energy source is a challenge to overcome. Researchers have been concentrating on geological hydrogen storage in sandstones and shales. Gas in the latter porous rock is primarily stored in the adsorbed phase, to which inorganic minerals, like montmorillonite, illite, and kaolinite, contribute significantly. In this work, the adsorption of gaseous hydrogen on different clay and clay minerals has been studied experimentally at low-pressure−low-temperature (LPLT, 77 K) and high-pressure− high-temperature (HPHT, 313 K) conditions. Further, the pore characteristics of the selected clay samples have been analyzed using low-pressure N 2 (77 K) and CO 2 (273 K) adsorption. Scanning electron microscopy (SEM) images of the samples have been utilized to study their morphology, particle sizes, and pore structures. The role of pore structure parameters on hydrogen adsorption at LPLT and HPHT has been investigated. Through these investigations, it has been found that the specific surface area and micropore volume positively affect hydrogen adsorption and the average pore width affects it negatively. Further, the applicability of some well-known adsorption models, like Langmuir, Freundlich, Toth, and Sips, has been investigated. It has been found that the Langmuir model gives a poor fit in both experimental conditions. The Toth and Sips models are good at LPLT as well as HPHT conditions.

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High-Pressure Hydrogen Adsorption on a Porous Electron-Rich Covalent Organonitridic Framework

Cited by 12 publications

References 45 publications

Boron‐ and nitrogen‐doped penta‐graphene as a promising material for hydrogen storage: A computational study

Boron‐ and nitrogen‐doped penta‐graphene as a promising material for hydrogen storage: A computational study

Metal–Organic Framework (MOF) through the Lens of Molecular Dynamics Simulation: Current Status and Future Perspective

Role of Pore Structure Parameters of Clay and Modified Clay Minerals on Their Hydrogen Adsorption at Low- and High-Pressure Conditions

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