Table 1.

Hydrogen desorption temperature T_D (K) [calculated using Eq. (9) at p_eq = 1.5 (bar) and at p_eq = 1 (bar)] and hydrogen gravimetric storage capacity C_g (wt%) [calculated using Eq. (10)] for Li₂B_n (n = 6, 8, …, and 16) with x H₂ molecules (x = 1–4) adsorbed on each Li, obtained with TAO-BLYP-D.

n	T D								C g
	peq = 1.5				peq = 1
	1 H2	2 H2	3 H2	4 H2	1 H2	2 H2	3 H2	4 H2
6	190	179	186	190	196	184	191	195	17.0
8	198	184	189	191	204	189	195	196	13.8
10	205	188	192	192	211	194	197	197	11.7
12	211	192	194	192	218	198	200	198	10.1
14	218	195	197	194	224	201	202	199	8.9
16	223	199	199	195	230	205	204	200	7.9

Here, C_g is calculated only for x = 4.