Please use this identifier to cite or link to this item: https://doi.org/10.1016/j.ijhydene.2009.11.086
Title: Open space for the physisorption of H2: Cointercalation of graphite with Li, Ti metal atoms and ethylene molecules
Authors: Chu, S.
Hu, X.
Du, C.
Wu, X.
Dai, Y.
Hu, L.
Deng, J.
Feng, Y. 
Keywords: Density functional theory
Ethylene molecule
Graphene
Hydrogen storage
Nanomaterial
Issue Date: Feb-2010
Citation: Chu, S., Hu, X., Du, C., Wu, X., Dai, Y., Hu, L., Deng, J., Feng, Y. (2010-02). Open space for the physisorption of H2: Cointercalation of graphite with Li, Ti metal atoms and ethylene molecules. International Journal of Hydrogen Energy 35 (3) : 1280-1284. ScholarBank@NUS Repository. https://doi.org/10.1016/j.ijhydene.2009.11.086
Abstract: Based on first-principles plane-wave calculations, we explored the method with the ethylene molecules and Ti, Li atoms intercalated into the graphite to open space for the physisorption of hydrogen. And our simulation indicated that the interlayer distance of the graphene is close to the optimal physisorption of hydrogen with this method. From our computation, we got that the type of 3 × 3 supercell has the lowest converge energy and is energetically favorable. The energy barrier of changing the type of 2 × 2 supercell to 3 × 3 supercell is high. © 2009 Professor T. Nejat Veziroglu.
Source Title: International Journal of Hydrogen Energy
URI: http://scholarbank.nus.edu.sg/handle/10635/97434
ISSN: 03603199
DOI: 10.1016/j.ijhydene.2009.11.086
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