Issue 54, 2017, Issue in Progress

A computational study on hydrogen storage in potential wells using K-intercalated graphite oxide

Abstract

Using ab initio electronic structure calculations and grand canonical Monte Carlo simulations, we investigate the storage capacity of hydrogen molecules in a potential well created inside potassium-intercalated graphite oxide layers. We show that the binding energy of hydrogen located between layers of graphite oxide mainly originates from the dispersion interaction, and it is further increased slightly by induced dipole interactions. Its strength is fairly insensitive to the precise positions of the hydrogen molecules on the graphene plane, so the system may be described as a quasi-two-dimensional potential well. In this situation, the storage capacity is enhanced by the corresponding Boltzmann factor based on equilibrium thermodynamics. The trend of storage capacity with different geometries and chemical compositions of the scaffold materials is explained. With the present model, the density functional theory calculations and grand canonical Monte Carlo simulations predict a 2.5 wt% hydrogen storage capacity at room temperature at 10 MPa. For a model with increased potential depth, the storage capacity is predicted to increase up to 5.5 wt%.

Graphical abstract: A computational study on hydrogen storage in potential wells using K-intercalated graphite oxide

Article information

Article type
Paper
Submitted
08 May 2017
Accepted
17 Jun 2017
First published
05 Jul 2017
This article is Open Access
Creative Commons BY license

RSC Adv., 2017,7, 33953-33960

A computational study on hydrogen storage in potential wells using K-intercalated graphite oxide

J. Bae, D. Kim, J. H. Jung and J. Ihm, RSC Adv., 2017, 7, 33953 DOI: 10.1039/C7RA05173E

This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. You can use material from this article in other publications without requesting further permissions from the RSC, provided that the correct acknowledgement is given.

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