Mechanistic aspects in the direct synthesis of hydrogen peroxide on PdAu catalyst from first principles

- We summarize the mechanism for the H2O2 synthesis on the PdAu bimetallic surface.
- We present an alternative understanding toward the high selectivity of the PdAu catalyst.
- We emphasize the effect of the co-adsorbed H atoms on the PdAu surface.
- We propose a more plausible role of the catalyst in the direct synthesis of H2O2.