Extended Data Fig. 7: Additional mechanisms.
From: Efficient epoxidation over dinuclear sites in titanium silicalite-1
a, Calculated potential-energy surface for propylene epoxidation on a mononuclear Ti site, via a bis-hydroperoxo species. b, Analogous mechanism via a hydroperoxo species. c, Potential-energy surface for propylene epoxidation from a hydroperoxo species on an isolated Ti site with an adjacent vacancy. Relative electronic energies (E) are given in kcal mol−1.
