Hydrogen adsorption and storage behaviors of Li-decorated PdS2 monolayer: An extended tight-binding study based on DFT

Abstract

The hydrogen adsorption and storage of the lithium-decorated PdS2 monolayer at nano-size has been investigated by using extended tight-binding (GFN1-xTB) based on density functional theory (DFT). The calculation results demonstrate that the average adsorption energies of 1–5H2 change in 0.47–0.20 eV/H2 range which decreases with increasing of adsorbed hydrogen molecule number. The gravimetric density for hydrogen storage adsorption with 12Li atom and 60H2 molecules of Li-decorated PdS2 monolayer is about 6.98 wt% considered as possible application in hydrogen storage. The examination of the hydrogen store mechanism between the monolayer and hydrogen molecules is presented by polarization between Pd and H2, which can be effect on the adsorption behavior.