Fig. 10. Molecular transformation calculated using DFT: (a) N2O decomposition over In-edged PdIn(120), (b) CO oxidation over PdIn(110), (c) energy diagram of CO oxidation, and (d) NO dissociation over Cu-substituted PdIn(120). IS, TS, MS, and FS indicate the initial, transition, intermediate, and final states, respectively. For (c), the total energy of the gas phase CO and O-preadsorbed slab was set to zero for each surface.
