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

Collection with item attached
2017
Item details URL
http://open-repository.kisti.re.kr/cube/handle/open_repository/473522.do
DOI
10.1039/c7ra05173e
Title
A computational study on hydrogen storage in potential wells usingK-intercalated graphite oxide
Description
This work was supported by the NRF funded by the MSIP of the Koreangovernment (Grant No. 2006-0093853) and IBS-R009-D1. Computations weresupported by the Korea Institute of Science and Technology Information.
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 potassiumintercalated 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%.
provenance
Made available in Cube on 2018-09-28T10:21:53Z (GMT). No. of bitstreams: 0
language
English
author
Bae, Jaehyun
Kim, Dongwook
Jung, Jong Hyun
Ihm, Jisoon
orcid
Jung, Jong Hyun/0000-0002-2409-975X
accessioned
2018-09-28T10:21:53Z
available
2018-09-28T10:21:53Z
issued
2017
citation
RSC ADVANCES(7): 54
issn
2046-2069
uri
http://open-repository.kisti.re.kr/cube/handle/open_repository/473522.do
Funder
과학기술정보통신부
Funding Program
기초과학연구원연구운영비지원
Project ID
1711061424
Jurisdiction
Rep.of Korea
Project Name
Studies on Correlated Electron Systems
rights
openAccess
type
article


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