화학공학소재연구정보센터
International Journal of Hydrogen Energy, Vol.45, No.18, 10797-10805, 2020
Density functional theory study on hydrogen storage capacity of yttrium decorated graphyne nanotube
The hydrogen storage capacity of yttrium decorated graphyne nanotubes is calculated using spin polarized DFT method. The stabilities, electronic properties and the structures of Y attachment on graphyne tube are investigated. It is revealed that Y can be separately adsorbed on graphyne tube with the binding energy of 6.76 eV and the clustering of metal atoms is hindered. The geometry optimization shows that Y atoms decorated graphyne tube can capture 42H(2) molecules through Dewar-Kubas like interaction and the polarization under the electrostatic potential formed by Y and graphyne tubes. The weight percent capacity is 5.71 wt%, with an average hydrogen adsorption energy of -0.153 eV per H-2, indicating its potential application on hydrogen storage candidates. (C) 2020 Hydrogen Energy Publications LLC. Published by Elsevier Ltd. All rights reserved.