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.
Highlights
Using hydrogen as an energy carrier instead of fossil fuels is hugely desirable due to ecological reasons, but one of the pillars of hydrogen economy—hydrogen storage—still remains a pressing issue.Numerous approaches are being developed to store hydrogen, ranging from the use of high-pressure vessels to exploiting reversibly chemically bound hydrogen [1,2,3,4]
The discovery was preceded by the work of Chen and co-workers [19], who have demonstrated a controlled creation of line defects in graphene consisting of pentagons and octagons, formed upon electron beam irradiation and Joule heating
POP-graphene has only been studied in the context of Li-ion batteries as an electrode material [17,18]
Summary
Numerous approaches are being developed to store hydrogen, ranging from the use of high-pressure vessels to exploiting reversibly chemically bound hydrogen [1,2,3,4]. POP-graphene has only been studied in the context of Li-ion batteries as an electrode material [17,18]. It is the aim of this work to investigate the hydrogen adsorption properties of POP-graphene and compare its performance to that of graphene
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