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.

From: Effect of Li Adsorption on the Electronic and Hydrogen Storage Properties of Acenes: A Dispersion-Corrected TAO-DFT Study

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

  1. Here, TD is estimated using the van’t Hoff equation (see Eq. (5)) at peq = 1.5 (bar) and at peq = 1 (bar), and Cg (see Eq. (6)) is calculated only for x = 2.