Adsorption of H2 on Penta-Octa-Penta Graphene: Grand Canonical Monte Carlo Study
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in: C – journal of carbon research, Jahrgang 6.2020, Nr. 2, 01.04.2020.
Publikationen: Beitrag in Fachzeitschrift › Artikel › Forschung › (peer-reviewed)
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TY - JOUR
T1 - Adsorption of H2 on Penta-Octa-Penta Graphene
T2 - Grand Canonical Monte Carlo Study
AU - Popov, Maxim N.
AU - Dengg, Thomas
AU - Gehringer, Dominik
AU - Holec, David
PY - 2020/4/1
Y1 - 2020/4/1
N2 - 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.
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.
U2 - 10.3390/c6020020
DO - 10.3390/c6020020
M3 - Article
VL - 6.2020
JO - C – journal of carbon research
JF - C – journal of carbon research
SN - 2311-5629
IS - 2
ER -
