(Chemical Equation Presented) The molecular mechanism for H2 production and H2O decomposition on an aromatic Ru(II) PNN complex developed by Milstein and co-workers has been elucidated by detailed density functional theory calculations. The rate-determining step is heterolytic coupling of the hydride with a proton transferred from the PNN ligand, which leads to the formation of H2. The metal center and the PNN ligand, which can be dearomatized and aromatized again, play active and synergistic roles in H2 production and the succeeding H2O decomposition. Formation of the cis-dihydroxo complex as the main final product is a result of thermodynamic control.
All Science Journal Classification (ASJC) codes
- Colloid and Surface Chemistry