Adsorption of H2 on Penta-Octa-Penta Graphene: Grand Canonical Monte Carlo Study

Maxim N. Popov; Thomas Dengg; Dominik Gehringer; David Holec

doi:10.3390/c6020020

Adsorption of H2 on Penta-Octa-Penta Graphene: Grand Canonical Monte Carlo Study

Maxim N. Popov
, Thomas Dengg
, Dominik Gehringer
, David Holec

Chair of Physical Metallurgy (420)

Materials Center Leoben Forschungs GmbH

Research output: Contribution to journal › Article › Research › peer-review

Abstract

In this paper, we report the results of hydrogen adsorption properties of a new 2D carbon-based material, consisting of pentagons and octagons (Penta-Octa-Penta-graphene or POP-graphene), based on the Grand-Canonical Monte Carlo simulations. The new material exhibits a moderately higher gravimetric uptake at cryogenic temperatures (77 K), as compared to the regular graphene. We discuss the origin of the enhanced uptake of POP-graphene and offer a consistent explanation.

Original language	English
Number of pages	10
Journal	C – journal of carbon research
Volume	6.2020
Issue number	2
DOIs	https://doi.org/10.3390/c6020020
Publication status	Published - 1 Apr 2020

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10.3390/c6020020

Cite this

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title = "Adsorption of H2 on Penta-Octa-Penta Graphene: Grand Canonical Monte Carlo Study ",

abstract = "In this paper, we report the results of hydrogen adsorption properties of a new 2D carbon-based material, consisting of pentagons and octagons (Penta-Octa-Penta-graphene or POP-graphene), based on the Grand-Canonical Monte Carlo simulations. The new material exhibits a moderately higher gravimetric uptake at cryogenic temperatures (77 K), as compared to the regular graphene. We discuss the origin of the enhanced uptake of POP-graphene and offer a consistent explanation.",

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AB - In this paper, we report the results of hydrogen adsorption properties of a new 2D carbon-based material, consisting of pentagons and octagons (Penta-Octa-Penta-graphene or POP-graphene), based on the Grand-Canonical Monte Carlo simulations. The new material exhibits a moderately higher gravimetric uptake at cryogenic temperatures (77 K), as compared to the regular graphene. We discuss the origin of the enhanced uptake of POP-graphene and offer a consistent explanation.

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