Hydrogen Storage Capacity of Lead-Free Perovskite NaM_TH₃ (M_T=Sc, Ti, V): A DFT Study

Table 2

The calculated values of the Mulliken population and charge analysis for NaM_TH₃ (M_T=V, Ti, Sc) hydride perovskites.

Compound	Species					Total	Charge	Bond	Population	Bond length (Å)
NaScH3	Na	2.13	6.00	0	0	8.14	0.86	H-Na	-0.10	2.80
	Sc	2.34	6.76	1.63	0	10.73	0.27	H-Sc	0.70	1.98
	H	1.38	0	0	0	1.38	-0.38	H-H	-0.05	2.80
NaTiH3	Na	2.09	5.95	0	0	8.03	0.97	H-Na	-0.22	2.64
	Ti	2.39	6.82	2.71	0	11.92	0.08	H-Ti	0.79	1.87
	H	1.35	0	0	0	1.35	-0.35	H-H	-0.06	2.64
NaVH3	Na	2.08	5.93	0	0	8.02	0.98	H-Na	-0.26	2.55
	V	2.42	6.76	3.82	0	13	0	H-V	0.81	1.80
	H	1.33	0	0	0	1.33	-0.33	H-H	-0.05	2.55