CO adsorption on PdGa(1 0 0), (1 1 1) and (1¯1¯1¯) surfaces: A DFT study

- CO adsorption is top on Pd sites for all surfaces.
- Our results agree with TDS peak at 210 K for PdGa (1¯1¯1¯) attributed to CO-Pd bond.
- Pd-CO bond is formed at expenses of metal-metal bond. No Ga-CO interaction is found.
- A back-donation for all surfaces was detected. After adsorption Pd PDOS shift towards lower energies.
- IR frequencies for the C-O adsorbed presents a red shift compared to gas phase.