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|Title:||Open space for the physisorption of H2: Cointercalation of graphite with Li, Ti metal atoms and ethylene molecules|
|Keywords:||Density functional theory|
|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|
|Appears in Collections:||Staff Publications|
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