adsorbed system | Gs/Os-GS/W-GS | H2 | GS/W-GS/Os-GS | ΔEads |
H2@GS | −923.073 | −1.175 | −921.898 | −0.030 |
H2@Os-GS | −975.870 | −1.175 | −974.681 | −8.369 |
H2@W-GS | −952.611 | −1.175 | −951.379 | −1.537 |