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

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Title
A computational study on hydrogen storage in potential wells using K-intercalated graphite oxide
Author(s)
Jaehyun Bae; Dongwook Kim; Jong Hyun Jung; Jisoon Ihm
Publication Date
2017-07
Journal
RSC Advances, v.7, no.54, pp.33953 - 33960
Publisher
ROYAL SOC CHEMISTRY
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%. © The Royal Society of Chemistry 2017
URI
https://pr.ibs.re.kr/handle/8788114/3656
ISSN
2046-2069
Appears in Collections:
Center for Correlated Electron Systems(강상관계 물질 연구단) > Journal Papers (저널논문)
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