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Computational structure–activity relationships in H2storage: how placement of N atoms affects release temperatures in organic liquid storage materials
Abstract
DFT(B3PW91) calculations show that release of H2 is greatly favored thermodynamically in five membered rings over six and by the incorporation of N atoms into the rings, either as ring atoms or as ring substituents, particularly in 1,3 positions.
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Citations
Cited by
(2018) · doi:10.1016/j.enconman.2018.03.088 · Cited by 1,832
B–N compounds for chemical hydrogenstorage
Hamilton, C. W., Baker, R. T., Staubitz, A., & Manners, I. (2009) · Chem. Soc. Rev. · doi:10.1039/b800312m · Cited by 1,087
Hydrogen Storage Technologies for Future Energy Systems
Preuster, P., Alekseev, A., & Wasserscheid, P. (2017) · Annual Review of Chemical and Biomolecular Engineering · doi:10.1146/annurev-chembioeng-060816-101334 · Cited by 486
Dobereiner, G. E., Nova, A., Schley, N. D., Hazari, N., Miller, S. J., Eisenstein, O., & Crabtree, R. H. (2011) · Journal of the American Chemical Society · doi:10.1021/ja2014983 · Cited by 334
Self-citationState-of-the-art hydrogen generation techniques and storage methods: A critical review
Tang, D., Tan, G.-L., Li, G.-W., Liang, J.-G., Ahmad, S. M., Bahadur, A., Humayun, M., Ullah, H., Khan, A., & Bououdina, M. (2023) · Journal of Energy Storage · doi:10.1016/j.est.2023.107196 · Cited by 297
Metadata
- Authors
- Clot, E., Eisenstein, O., & Crabtree, R. H.
- Venue
- Chem. Commun.
- Publisher
- Royal Society of Chemistry (RSC)
- Published
- 2007
- Issue
- 22
- Pages
- 2231-2233
- ISSN
- 1359-7345 (ISSN-L)
- 1364-548X
- OpenAlex
- W2100869723
- Cited by
- 218
- References
- 0
- FWCI
- 3.11
- Type
- journal article
- Language
- en
- Open access
- closed
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- Clot, E., Eisenstein, O., & Crabtree, R. H. (2007). Computational structure–activity relationships in H2storage: how placement of N atoms affects release temperatures in organic liquid storage materials. Chem. Commun. https://doi.org/10.1039/b705037b
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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.
