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

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 12-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 H2 molecules, each M (Ni, Cr, Pd) atom can adsorb up to three H2 molecules. The analyses of electronic properties show that the interactions between M (Ni, Cr, Pd) atom and H2 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.