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Calcium-Decorated Graphene-Based Nanostructures for Hydrogen Storage
Open accessAbstract
We report a first-principles study of hydrogen storage media consisting of calcium atoms and graphene-based nanostructures. We find that Ca atoms prefer to be individually adsorbed on the zigzag edge of graphene with a Ca-Ca distance of 10 A without clustering of the Ca atoms, and up to six H(2) molecules can bind to a Ca atom with a binding energy of approximately 0.2 eV/H(2). A Ca-decorated zigzag graphene nanoribbon (ZGNR) can reach the gravimetric capacity of approximately 5 wt % hydrogen. We also consider various edge geometries of the graphene for Ca dispersion.
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Metadata
- Authors
- Lee, H., Ihm, J., Cohen, M. L., & Louie, S. G.
- Venue
- Nano Letters
- Publisher
- American Chemical Society (ACS)
- Published
- 2010-01-27
- Volume
- 10
- Issue
- 3
- Pages
- 793-798
- ISSN
- 1530-6984 (ISSN-L)
- 1530-6992
- OpenAlex
- W2023688392
- Cited by
- 364
- References
- 36
- FWCI
- 16.37
- Type
- journal article
- Language
- en
- Open access
- green
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