Table 1 Average H2 binding energy Eb(H2) (kJ/mol per H2), H2 desorption temperature TD (K), and H2 gravimetric storage capacity Cg (wt%) for Li-adsorbed n-acene (n = 3–8) with x H2 molecules (x = 1–2) adsorbed on each Li adatom, calculated using TAO-BLYP-D.
n | Eb(H2) | TD (peq = 1.5) | TD (peq = 1) | C g | |||
---|---|---|---|---|---|---|---|
1 H2 | 2 H2 | 1 H2 | 2 H2 | 1 H2 | 2 H2 | ||
3 | 30.55 | 29.58 | 258 | 250 | 266 | 258 | 9.9 |
4 | 36.06 | 30.87 | 305 | 261 | 314 | 269 | 10.2 |
5 | 35.69 | 31.08 | 302 | 263 | 311 | 270 | 10.4 |
6 | 37.87 | 30.08 | 320 | 254 | 330 | 262 | 10.5 |
7 | 38.36 | 31.75 | 324 | 269 | 334 | 276 | 10.6 |
8 | 43.45 | 31.73 | 368 | 268 | 378 | 276 | 10.7 |