skip to main content

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

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.
Authors:
;  [1] ;  [2]
  1. SRM Research Institute, SRM University, Kattankulathur, Tamil Nadu - 603203 (India)
  2. Department of Physics and Nanotechnology, SRM University, Kattankulathur, Tamil Nadu - 603203 (India)
Publication Date:
OSTI Identifier:
22490409
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Conference Proceedings; Journal Volume: 1665; Journal 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)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; ATOMIC CLUSTERS; ATOMS; CATALYSTS; DENSITY FUNCTIONAL METHOD; GRAPHENE; HYDROGEN; HYDROGEN STORAGE; HYDROGENATION; MOLECULES; SHEETS; SURFACES; VACANCIES; VANADIUM