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Title: First principles DFT investigation of yttrium-doped graphene: Electronic structure and hydrogen storage

The electronic structure and hydrogen storage capability of Yttrium-doped grapheme has been theoretically investigated using first principles density functional theory (DFT). Yttrium atom prefers the hollow site of the hexagonal ring with a binding energy of 1.40 eV. Doping by Y makes the system metallic and magnetic with a magnetic moment of 2.11 μ{sub B}. Y decorated graphene can adsorb up to four hydrogen molecules with an average binding energy of 0.415 eV. All the hydrogen atoms are physisorbed with an average desorption temperature of 530.44 K. The Y atoms can be placed only in alternate hexagons, which imply a wt% of 6.17, close to the DoE criterion for hydrogen storage materials. Thus, this system is potential hydrogen storage medium with 100% recycling capability.
Authors:
 [1] ; ;  [2]
  1. Department of Electronic Engineering, ZHCET, Aligarh Muslim University, Aligarh-202002 (India)
  2. High Pressure and Synchrotron Radiation Physics Division, Bhabha Atomic Research Centre, Mumbai-400085 (India)
Publication Date:
OSTI Identifier:
22269413
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Conference Proceedings; Journal Volume: 1591; Journal Issue: 1; Conference: 58. DAE solid state physics symposium 2013, Patiala, Punjab (India), 17-21 Dec 2013; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; BINDING ENERGY; DENSITY FUNCTIONAL METHOD; DESORPTION; DOPED MATERIALS; ELECTRONIC STRUCTURE; GRAPHENE; HYDROGEN; HYDROGEN STORAGE; MAGNETIC MOMENTS; RECYCLING; YTTRIUM