Research Article

Hydrogen Storage Capacity of Lead-Free Perovskite NaMTH3 (MT=Sc, Ti, V): A DFT Study

Table 1

The calculated lattice constant ( in Å), volume ( in Å3), volumetric hydrogen storage capacity ( in g.H2/L), molar mass of transition metal, and gravimetric hydrogen storage capacity (Cwt% in wt%)for NaMTH3 (MT=Sc, Ti, V).

Compounds (g.H2/L)Cwt%

NaScH33.9762.4080.474.26%
NaTiH33.7452.3096.014.09%
NaVH33.6046.79107.323.93%