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

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

Publikation: Beitrag in FachzeitschriftArtikelForschungBegutachtung

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.
OriginalspracheEnglisch
Seitenumfang10
FachzeitschriftC – journal of carbon research
Jahrgang6.2020
Ausgabenummer2
DOIs
PublikationsstatusVeröffentlicht - 1 Apr. 2020

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