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Calculated Bond Population of the B-H bond and Mulliken Charge Population of B, H, Sc atoms in B-PG, Sc-B/PG and H2 adsorbed Sc-B/PG system.
| System | B-PG | Sc-B/PG | 1H2 | 2H2 | 3H2 | 4H2 | 5H2 |
|---|---|---|---|---|---|---|---|
| B-H | 1.06 | 1.04 | 1.03 | 1.04 | 1.05 | 1.05 | 1.06 |
| B (e) | 0.33 | 0.04 | 0.04 | 0.03 | 0.06 | 0.06 | 0.05 |
| Sc (e) | None | 1.15 | 1.72 | 1.94 | 2.18 | 2.46 | 2.64 |
| H (e) | None | None | −0.17 | −0.16 | −0.13 | −0.16 | −0.10 |
