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Title: First principles DFT investigation of yttrium-decorated boron-nitride nanotube: Electronic structure and hydrogen storage

The electronic structure and hydrogen storage capability of Yttrium-doped BNNTs has been theoretically investigated using first principles density functional theory (DFT). Yttrium atom prefers the hollow site in the center of the hexagonal ring with a binding energy of 0.8048eV. Decorating by Y makes the system half-metallic and magnetic with a magnetic moment of 1.0µ{sub B}. Y decorated Boron-Nitride (8,0) nanotube can adsorb up to five hydrogen molecules whose average binding energy is computed as 0.5044eV. All the hydrogen molecules are adsorbed with an average desorption temperature of 644.708 K. Taking that the Y atoms can be placed only in alternate hexagons, the implied wt% comes out to be 5.31%, a relatively acceptable value for hydrogen storage materials. Thus, this system can serve as potential hydrogen storage medium.
Authors:
 [1] ;  [2] ;
  1. Indian Institute Of Science, Bangalore-560012 (India)
  2. High Pressure and Synchrotron Radiation Physics Division, Bhabha Atomic Research Centre, Mumbai-400085 (India)
Publication Date:
OSTI Identifier:
22490290
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; ATOMS; BINDING ENERGY; BORON NITRIDES; DENSITY FUNCTIONAL METHOD; DESORPTION; DOPED MATERIALS; ELECTRONIC STRUCTURE; HYDROGEN; HYDROGEN STORAGE; MAGNETIC MOMENTS; MOLECULES; NANOTUBES; YTTRIUM