Hydrogen molecule on lithium adsorbed graphene: A DFT study
Journal Article
·
· AIP Conference Proceedings
- Department of Physics & Centre of Advanced Studies in Physics, Panjab University, Chandigarh-160014 (India)
- University Institute of Engineering & Technology, Panjab University, Chandigarh -160014 India (India)
- Institute of Nano Science and Technology, Sector-64, Mohali, Punjab-160062 India (India)
Electronic structure calculations for the adsorption of molecular hydrogen on lithium (Li) decorated and pristine graphene have been studied systematically using SIESTA code [1] within the framework of the first-principle DFT under the Perdew-Burke-Ernzerhof (PBE) form of the generalized gradient approximation (GGA)[2], including spin polarization. The energy of adsorption of hydrogen molecule on graphene is always enhanced by the presence of co-adsorbed lithium. The most efficient adsorption configuration is when H{sub 2} is lying parallel to lithium adsorbed graphene which is in contrast to its adsorption on pristine graphene (PG) where it prefers perpendicular orientation.
- OSTI ID:
- 22606512
- Journal Information:
- AIP Conference Proceedings, Vol. 1728, Issue 1; Conference: ICC 2015: International conference on condensed matter and applied physics, Bikaner (India), 30-31 Oct 2015; Other Information: (c) 2016 Author(s); Country of input: International Atomic Energy Agency (IAEA); ISSN 0094-243X
- Country of Publication:
- United States
- Language:
- English
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