Titanium decorated graphdiyne as a hydrogen storage medium

Abstract: Hydrogen, a reproducible clean energy, has been accepted that could replace fossil fuels. Due to special structural features of graphdiyne (GDY) with sp- and sp2-hybridized carbon atoms, it is more attractive for future applications. We probed the best site for decoration of GDY by Ti single atom. Next, we put, one by one, H2 molecule on this modified carbon nano sheet to obtain its hydrogen storage capacity. The results show that Ti-decorated GDY is a good option for hydrogen storage applications.