Table 3 Structural and energetic properties for the hydrogen molecule adsorbed on Na/BC4N on one and two sided. The smaller Na-H distance (dNa−H), the bond length of H-H, charge transfer (Q), dipole moment (µ).
System | dNa−H(Å) | dH−H(Å) | Eads(eV) | QNa(e) | QH(e) | µ (Debye) |
|---|---|---|---|---|---|---|
1H2$Na/BC4N | 2.49 | 0.75 | −0.12 (−0.14) | 0.92 | 0.05,−0.03 | 19.60 |
2H2$Na/BC4N | 2.52,2.50 | 0.75 | −0.19 (−0.33) | 0.87 | −0.01, 0.03, 0.05, −0.03 | 19.06 |
3H2$Na/BC4N | 2.55,2.56,2.52 | 0.75 | −0.25 (−0.41) | 0.81 | 0.04,−0.01,0.00, 0.03,0.05,−0.02 | 12.90 |
4H2$Na/BC4N | 2.53,2.53,2.52,6.18 | 0.74, 0.75 | −0.23 (−0.53) | 0.81 | 0.04,−0.01, 0.00, 0.03,0.05, −0.02, 0.01, −0.01 | 19.29 |
2H2$Na2/BC4N | 2.48,2.52 | 0.75 | −0.19 | 0.93, 0.93 | 0.04,−0.03, 0.04,−0.03 | 7.20 |
4H2$Na2/BC4N | 2.52,2.49,2.50,2.53 | 0.75 | −0.35 | 0.89, 0.89 | −0.01,0.03,0.04, −0.02, −0.01,0.03, 0.04,−0.02 | 7.41 |
6H2$Na2/BC4N | 2.54,2.54,2.54, 2.52,2.55,2.54 | 0.75 | −0.52 | 0.83, 0.83 | 0.04,−0.02,−0.01, 0.04,0.04,−0.02, −0.01,0.03,0.04, −0.02, −0.02, 0.05 | 7.25 |
8H2$Na2/BC4N | 2.54,2.54,2.54,6.39, 2.57,2.59,2.55,2.85 | 0.74, 0.75 | −0.56 | 0.83, 0.78 | 0.04,−0.02,−0.01, 0.04,0.04,−0.02, −0.01, 0.03,0.05, −0.02,−0.02,0.05, 0.01,0.01,0.02, −0.02 | 7.29 |
