Table 2 Structural and energetic properties for the hydrogen molecule adsorbed on Li/BC4N on one and two sided. The smaller Li-H distance (dLi−H), the bond length of H-H, charge transfer (Q), dipole moment (µ).

From: DFT investigation of efficient hydrogen storage utilizing Li and Na decorated co-doped graphene (B/N)

System

dLi−H(Å)

dH−H(Å)

Eads(eV)

QLi(e)

QH(e)

µ (Debye)

1H2$Li/BC4N

2.09

0.75

−0.12

(−0.21)

0.82

0.03, 0.01

19.86

2H2$Li/BC4N

2.18, 2.17

0.75

−0.19

(−0.36)

0.74

0.02, 0.03, 0.04, 0.01

12.87

3H2$Li/BC4N

2.24, 2.30, 2.26

0.75

−0.25

(−0.48)

0.66

0.04, 0.01, 0.01, 0.04, 0.06, −0.00

12.91

4H2$Li/BC4N

6.04, 2.24, 2.31, 2.26

0.74, 0.75

−0.27

(−0.59)

0.66

0.04, 0.01, 0.01, 0.04, 0.06, −0.00, 0.01, −0.01

13.57

2H2$Li2/BC4N

2.10, 2.10

0.75

−0.27

0.85, 0.85

0.04, 0.00, 0.04, 0.00

8.00

4H2$Li2/BC4N

2.18, 2.15, 2.18, 2.15

0.75

−0.45

0.77, 0.77

0.01, 0.04, 0.05, 0.00, 0.01, 0.04, 0.04, 0.00

8.29

6H2$Li2/BC4N

2.25, 2.24, 2.22, 2.23, 2.21, 2.28

0.75

−0.59

0.68, 0.68

0.05, 0.00, 0.01, 0.04, 0.05, 0.01, 0.01, 0.04, 0.05, 0.01, 0.00, 0.05

8.12

8H2$Li2/BC4N

6.53, 2.25, 2.24, 2.22, 4.60, 2.22, 2.20, 2.28

0.74, 0.75

−0.61

0.68, 0.68

0.05, 0.00, 0.01, 0.04, 0.05, 0.01, 0.01, 0.04, 0.05, 0.01, 0.00, 0.05, 0.01, −0.00, 0.01, −0.02

8.28

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