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MDPI, C, 2(6), p. 20, 2020

DOI: 10.3390/c6020020

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

Journal article published in 2020 by Maxim N. Popov ORCID, Thomas Dengg, Dominik Gehringer, David Holec ORCID
This paper is made freely available by the publisher.
This paper is made freely available by the publisher.

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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.