Figure 5: Structures and reaction mechanisms.
From: A nine-atom rhodium–aluminum oxide cluster oxidizes five carbon monoxide molecules
Density functional theory (DFT)-calculated potential energy profiles for the oxidation of the first two CO molecules by RhAl2O6+. The lowest energy structure of RhAl2O6+ (1,2,6) and the products PRhAl2O5+ (1,2,5) and RhAl2O4+ (1,2,4) are provided. Symbols O2−· and O−· denote superoxide and atomic oxygen radical species, respectively. The relative energies for intermediates (I1–I6) and transition states (TS1–TS5) are in unit of eV. Structures of I1–I6 are shown. Bond lengths are given in pm. The values in green show the relative energies for direct CO2 desorption from I4 to I6. The values in the square brackets show the natural charges on Rh (blue) and CO2 unit (black). See also Supplementary Figs 9–13 for more information.
