Hydrogen release from systems containing phosphine, borane, alane and galane: A mechanistic study

- Energy barriers for H2 release from XH3PH3, X = B, Al are higher than bond energies.
- Small hydrides (borane, alane, galane) act as bifunctional catalysts for H2 release.
- Alane reduces the energy barrier for H2 release in BH3PH3 down to 20 kcal/mol.
- In AlH3PH3 + AlH3, the TS for H2 release is located even below the starting reactants.