Published June 24, 2015 | Version v1
Journal article Metadata-only

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

Creators

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

Description

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 V4 cluster adsorbed divacancy graphene system. It has been observed that V4 cluster (acting as a catalyst) can dissociate the H2 molecule into H atoms with very low barrier energy. We introduce the spillover of the atomic hydrogen throughout the surface via external mediator gallane (GaH3) to form a hydrogenated system

Additional details

Identifiers

DOI
10.1063/1.4917940;

Publishing Information

Journal Title
AIP Conference Proceedings
Journal Volume
1665
Journal Issue
1
Journal Page Range
vp.
ISSN
0094-243X
CODEN
APCPCS

Conference

Title
59. DAE solid state physics symposium 2014
Dates
16-20 Dec 2014
Place
Tamilnadu (India)

INIS

Country of Publication
United States
Country of Input or Organization
International Atomic Energy Agency (IAEA)
INIS RN
47060477
Subject category
S75: CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY;
Resource subtype / Literary indicator
Conference
Descriptors DEI
ATOMIC CLUSTERS; ATOMS; CATALYSTS; DENSITY FUNCTIONAL METHOD; GRAPHENE; HYDROGEN; HYDROGEN STORAGE; HYDROGENATION; MOLECULES; SHEETS; SURFACES; VACANCIES; VANADIUM
Descriptors DEC
CALCULATION METHODS; CARBON; CHEMICAL REACTIONS; CRYSTAL DEFECTS; CRYSTAL STRUCTURE; ELEMENTS; METALS; NONMETALS; POINT DEFECTS; STORAGE; TRANSITION ELEMENTS; VARIATIONAL METHODS

Optional Information

Notes
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