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Computational Study of Hydrogen Storage Characteristics of Covalent-Bonded Graphenes
Abstract
We performed first-principles calculations to investigate the hydrogen storage characteristics of carbon-based 3-D solid structures, called covalently bonded graphenes (CBGs). Using the density functional method and the Møller-Plesset perturbation method, we show that H2 molecular binding in the CBGs is stronger than that on an isolated graphene with an increase of 20 to approximately 150% in binding energy, which is very promising for storage at ambient conditions. We also suggest that the CBGs of appropriate size can effectively work as frameworks for transition metal dispersion. The adsorption properties of hydrogen on the metal atoms dispersed inside the CBGs are also presented.
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Cites
Crabtree, G. W., Dresselhaus, M. S., & Buchanan, M. V. (2004) · Physics Today · doi:10.1063/1.1878333 · Cited by 1,610
Cited by
Guo, S., & Dong, S. (2011) · Chemical Society Reviews · doi:10.1039/c0cs00079e · Cited by 1,293
Wettability and Surface Free Energy of Graphene Films
Wang, S., Zhang, Y., Abidi, N., & Cabrales, L. (2009) · Langmuir · doi:10.1021/la901402f · Cited by 1,019
Graphene-based materials: Synthesis and gas sorption, storage and separation
Gadipelli, S., & Guo, Z. X. (2015) · Progress in Materials Science · doi:10.1016/j.pmatsci.2014.10.004 · Cited by 734
Environmental applications using graphene composites: water remediation and gas adsorption
Kemp, K. C., Seema, H., Saleh, M., Le, N. H., Mahesh, K., Chandra, V., & Kim, K. S. (2013) · Nanoscale · doi:10.1039/c3nr33708a · Cited by 530
Calcium-Decorated Graphene-Based Nanostructures for Hydrogen Storage
Lee, H., Ihm, J., Cohen, M. L., & Louie, S. G. (2010) · Nano Letters · doi:10.1021/nl902822s · Cited by 364
Metadata
- Authors
- Park, N., Hong, S., Kim, G., & Jhi, S.-H.
- Venue
- Journal of the American Chemical Society
- Publisher
- American Chemical Society (ACS)
- Published
- 2007-07-01
- Volume
- 129
- Issue
- 29
- Pages
- 8999-9003
- ISSN
- 0002-7863 (ISSN-L)
- 1520-5126
- OpenAlex
- W2049834760
- Cited by
- 162
- References
- 1
- FWCI
- 6.40
- Type
- journal article
- Language
- en
- Open access
- closed
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- Park, N., Hong, S., Kim, G., & Jhi, S.-H. (2007). Computational Study of Hydrogen Storage Characteristics of Covalent-Bonded Graphenes. Journal of the American Chemical Society. https://doi.org/10.1021/ja0703527
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.
