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Metal decorated graphyne and its boron nitride analog as versatile materials for energy storage: Providing reference for the Lithium-ion battery of wireless sensor nodes

文献类型： 外文期刊

作者： Zhang, Lihong 1 ; Wu, Huarui 1 ;

作者机构： 1.Natl Engn Res Ctr Informat Technol Agr, Beijing 100097, Peoples R China

2.Beijing Acad Agr & Forestry Sci, Beijing Res Ctr Informat Technol Agr, Beijing 100097, Peoples R China

3.Minist Agr, Key Lab Informat Technol Agr, Beijing 100097, Peoples R China

关键词： Li storage;M (Ni;Cr;Pd)-decorated graphyne;B/N substitution;Hydrogen storage

期刊名称：INTERNATIONAL JOURNAL OF HYDROGEN ENERGY （ 影响因子：5.816； 五年影响因子：5.242 ）

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收录情况： SCI

摘要： Based on density functional theory calculations, we investigate the boron substituted graphyne in terms of Li storage as well as metal-decorated graphyne and graphyne-like boron nitride layer (BN-yne) for hydrogen storage. Compared with pristine graphyne, the electric storage capacity and lithiation potentials of B-doped graphyne are improved significantly. The result can provide helpful information for the design and fabrication of anode materials of Lithium-ion battery, which is of crucial for the lifetime of wireless sensor nodes. Through the analyses of structural and electronic properties of graphyne and its boron nitride analog, we find that the most preferable adsorptive site of M (Ni, Cr, Pd) atom is the hollow site of H-2-atom hexagonal ring. For hydrogen adsorption on M (Ni, Cr, Pd)-decorated graphyne and BN-yne, the hydrogen are not dissociated and all stored in molecular form. Due to the steric hindrance of the H-2 molecules, each M (Ni, Cr, Pd) atom can adsorb up to three H-2 molecules. The analyses of electronic properties show that the interactions between M (Ni, Cr, Pd) atom and H-2 molecule are the hybridization between them and the polarization induced by electrostatic field of M (Ni, Cr, Pd) atoms. Our work demonstrates that metal decorated graphyne and its boron nitride analog are promising for energy storage. (C) 2016 Hydrogen Energy Publications LLC. Published by Elsevier Ltd. All rights reserved.

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