Hydrogen molecule on lithium adsorbed graphene: A DFT study

Journal Article · Fri May 06 00:00:00 EDT 2016 · AIP Conference Proceedings

DOI:https://doi.org/10.1063/1.4946485· OSTI ID:22606512

Kaur, Gagandeep ^[1]; Gupta, Shuchi ^[2]; Gaganpreet, ^[3]; Dharamvir, Keya ^[1]

---

1. Department of Physics & Centre of Advanced Studies in Physics, Panjab University, Chandigarh-160014 (India)
2. University Institute of Engineering & Technology, Panjab University, Chandigarh -160014 India (India)
3. 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

Related Subjects

77 NANOSCIENCE AND NANOTECHNOLOGY
ADSORPTION
APPROXIMATIONS
COMPUTERIZED SIMULATION
CONFIGURATION
DENSITY FUNCTIONAL METHOD
ELECTRONIC STRUCTURE
GRAPHENE
HYDROGEN
LITHIUM
MOLECULES
NANOSTRUCTURES
SPIN
SPIN ORIENTATION