| 초록 |
H2O2 is a well-known green oxidant used in industrial applications. Direct synthesis of H2O2 from H2 and O2 which produces only water as a byproduct can be a promising process. Direct synthesis of H2O2 are composed of following reactions; H2+O2→H2O2, H2+1/2O2→H2O, H2O2→H2O+1/2O2, and H2O2+H2→2H2O. Since all of those reactions occur spontaneously, developing a catalyst with high H2O2 selectivity has become a challenge for researchers. Palladium(Pd)-based catalysts has been adopted to direct synthesis of H2O2 due to its superior hydrogenation/dehydrogenation ability. Moreover, Pd showed fine H2O2 selectivity since it inhibits H2O2 decomposition via O-O bond dissociation. Additionally, acidic conditions in reaction medium is known to enhance H2O2 selectivity. As several researchers suggested that H+ ions may take part in the reaction in terms of proton-electron transfer. Herein, we tried to figure out alternative mechanism of H2O2 synthesis on Pd (111) surface in acidic medium using DFT calculation. |
