Hydrogen spillover on DV (555-777) graphene – vanadium cluster system: First principles study

Journal Article · Wed Jun 24 00:00:00 EDT 2015 · AIP Conference Proceedings

DOI:https://doi.org/10.1063/1.4917940· OSTI ID:22490409

Thapa, Ranjit ^[1]; P, Sabarikirishwaran ^[2]

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1. SRM Research Institute, SRM University, Kattankulathur, Tamil Nadu - 603203 (India)
2. Department of Physics and Nanotechnology, SRM University, Kattankulathur, Tamil Nadu - 603203 (India)

Using dispersion corrected density functional theory (DFT+D), the interaction of Vanadium adatom and cluster with divacancy (555-777) defective graphene sheet has been studied elaborately. We explore the prospect of hydrogen storage on V{sub 4} cluster adsorbed divacancy graphene system. It has been observed that V{sub 4} cluster (acting as a catalyst) can dissociate the H{sub 2} molecule into H atoms with very low barrier energy. We introduce the spillover of the atomic hydrogen throughout the surface via external mediator gallane (GaH{sub 3}) to form a hydrogenated system.

• OSTI ID: 22490409
• Journal Information: AIP Conference Proceedings, Vol. 1665, Issue 1; Conference: 59. DAE solid state physics symposium 2014, Tamilnadu (India), 16-20 Dec 2014; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0094-243X
• Country of Publication: United States
• Language: English

Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
ATOMIC CLUSTERS
ATOMS
CATALYSTS
DENSITY FUNCTIONAL METHOD
GRAPHENE
HYDROGEN
HYDROGEN STORAGE
HYDROGENATION
MOLECULES
SHEETS
SURFACES
VACANCIES
VANADIUM