Hydrogen adsorption and storage on palladium-functionalized C20 bowl and C20H10 bowl molecule including hydrogen saturation

Abstract

This study investigated hydrogen molecule adsorbing on palladium-functionalized C20 bowl and its H-saturated form (C20H10 bowl) using the B3LYP-D3 model. Moreover, this study examined the stability of different isomers of hydrogen adsorption. The values of adsorption energy were calculated in the investigated systems. This study demonstrated changes in the dipole moment and structural parameters. Additionally, this study indicated the differences in the frontier orbital energy and HOMO—LUMO gap values. Electrophilicity-based charge transfer showed charge transfer between fragments. Furthermore, this study also computed the hydrogen molecule's recovery duration in the investigated systems. In addition, the present study showed the field emission features of the examined system.