Modification of graphdiyne by vanadium single atom to promote hydrogen adsorption

Abstract: Hydrogen storage, like wind power as a reproducible energy is used to supply grid energy storage and fuel for transportation, especially for ships and airplanes. Graphdiyne (GDY), a new two-dimensional (2D) carbon allotrope, has been receiving increased attention. we have theoretically investigated the electronic structures and stabilities of the transition-metal adsorbed GDY (namely TM-GDY (TM = V)) single atom by means of spin polarized density functional theory calculations. Results show that V-decoration can improve hydrogen adsorption onto GDY.