Grand canonical Monte Carlo simulations of hydrogen adsorption in carbon cones

Gotzias, Anastasios; Heiberg-Andersen, H.; Kainourgiakis, M.E.; Steriotis, Theodore

doi:10.1016/j.apsusc.2009.12.108

Cited by 31 publications

(12 citation statements)

References 19 publications

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“…The interaction potential of a gas molecule inside CCs is similar, however it depends strongly on the distance from the tip since the effective pore width increases linearly with it. Examples of the potential profiles inside CC cavities are presented in figure 3 for regions of high confinement (close to the tip) where interactions are enhanced and obtain a single minimum (a), but also far from the tip (b) (where the diameter is 1nm (Gotzias et al, 2010)). …”

Section: The Pore Wall Influencementioning

confidence: 99%

GCMC Simulations of Gas Adsorption in Carbon Pore Structures

Konstantakou¹,

Gotzias²,

Kainourgiakis³

et al. 2011

Applications of Monte Carlo Method in Science and Engineering

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Section: The Pore Wall Influencementioning

confidence: 99%

GCMC Simulations of Gas Adsorption in Carbon Pore Structures

Konstantakou¹,

Gotzias²,

Kainourgiakis³

et al. 2011

Applications of Monte Carlo Method in Science and Engineering

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“…The majority of theoretical work on nanotubes and their interactions with hydrogen has aged about 10 years [13,[29][30][31][32][33]. Since then, molecular simulation technology has been massively advanced.…”

Section: Introductionmentioning

confidence: 99%

Pulling Simulations and Hydrogen Sorption Modelling on Carbon Nanotube Bundles

Gotzias

Sapalidis

2020

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Recent progress in molecular simulation technology has developed an interest in modernizing the usual computational methods and approaches. For instance, most of the theoretical work on hydrogen adsorption on carbon nanotubes was conducted a decade ago. It should be insightful to reinvestigate the field and take advantage of code improvements and features implemented in contemporary software. One example of such features is the pulling simulation modules now available in many molecular dynamics programs. We conduct pulling simulations on pairs of carbon nanotubes and measure the inter-tube distance before they dissociate in water. We use this distance to set the interval size between adjacent nanotubes as we arrange them in bundle configurations. We consider bundles with triangular, intermediate and honeycomb patterns, and armchair nanotubes with a chiral index from n = 5 to n = 10. Then, we simulate low pressure hydrogen adsorption isotherms at 77 K, using the grand canonical Monte Carlo method. The different bundle configurations adsorb great hydrogen amounts that may exceed 2% wt at ambient pressures. The computed hydrogen capacities are considered large for physisorption on carbon nanostructures and attributed to the ultra-microporous network and extraordinary high surface area of the configured models.

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“…Tozzini et al [12] investigated the reversible hydrogen storage by controlled bucking of graphene layer by physisorption. Physisorption that is physical adsorption of hydrogen into the storage material is of significance because of their low weight, relatively high chemical stability, unique chemical and physical property, and low cost [16]; however, it has the limitation of a low extent of hydrogen storage. Wang et al [13] reported that hydrogen adsorption in a vacuum system at room temperature was about 0.1 to1 vol.%.…”

Section: Introductionmentioning

confidence: 99%

“…Very recently, Xian Guo et al [15] reported that extent of physisorption of hydrogen by hierarchical graphene was 4.0 wt.%. Physisorption that is physical adsorption of hydrogen into the storage material is of significance because of their low weight, relatively high chemical stability, unique chemical and physical property, and low cost [16]; however, it has the limitation of a low extent of hydrogen storage. Chemisorption is an alternative way to enhance the extent of storage.…”

Section: Introductionmentioning

confidence: 99%

Hydrogen storage on graphene using Benkeser reaction

Sarkar

Saha

Ganguly

et al. 2014

Int. J. Energy Res.

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SUMMARY Recently, graphene has received great attention as potential hydrogen storage media. Here, we report a new route to store/chemisorb high content of hydrogen on graphene by employing Benkeser reaction. Graphene nanosheets are produced via a soft chemistry synthetic route involving oxidation of graphite using Improved method, ultrasonic exfoliation, and chemical reduction by using hydrazine with overnight heat treatment. Graphene is hydrogenated by using lithium in ethylenediamine under Benkeser reaction at atmospheric pressure and 30 °C. Benkeser reaction overcomes the liquid ammonia handling and produced multiple layer of graphene attached to the hydrogen atoms. High‐resolution transmission electron microscopy and selected area electron diffraction analysis confirm the ordered graphite crystal structure of graphene and reveal the rough, corrugated hydrogenated graphene layers attached by hydrogen atoms. Fourier transformation infrared spectroscopy analysis confirms that hydrogen adsorption occurs at all the ortho, meta, and para positions of aromatic graphene. The degree of hydrogenation of graphene estimated by thermogravimetric analysis reveals 14.67% (weight %) hydrogen storage, which is considerably higher than the earlier reported values of percentage storage achieved using various physisorption and chemisorption techniques. Copyright © 2014 John Wiley & Sons, Ltd.

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Grand canonical Monte Carlo simulations of hydrogen adsorption in carbon cones

Cited by 31 publications

References 19 publications

GCMC Simulations of Gas Adsorption in Carbon Pore Structures

GCMC Simulations of Gas Adsorption in Carbon Pore Structures

Pulling Simulations and Hydrogen Sorption Modelling on Carbon Nanotube Bundles

Hydrogen storage on graphene using Benkeser reaction

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