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First principles DFT investigation Of Yttrium-decorated Boron-Nitride Nanotube: Electronic Structure and Hydrogen Storage

Jain, Richa Naja and Chakraborty, Brahmananda and Ramaniah, Lavanya M (2015) First principles DFT investigation Of Yttrium-decorated Boron-Nitride Nanotube: Electronic Structure and Hydrogen Storage. In: 59th DAE Solid State Physics Symposium, DEC 16-20, 2014, VIT Univ, Vellore, INDIA.

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Official URL: http://dx.doi.org/10.1063/1.4917756

Abstract

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 1.0 mu(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.

Item Type: Conference Proceedings
Additional Information: Copy right for this article belongs to the AMER INST PHYSICS, 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA
Keywords: Boron-nitride nanotube; Hydrogen storage; Density Functional Theory (DFT)
Department/Centre: Division of Physical & Mathematical Sciences > Physics
Depositing User: Id for Latest eprints
Date Deposited: 14 Jan 2016 04:28
Last Modified: 14 Jan 2016 04:28
URI: http://eprints.iisc.ac.in/id/eprint/53112

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