| 초록 |
Direct synthesis of H2O2 from H2 and O2 has been attracted an attention owing to its simple process and use of eco-friendly solvents compared to commercial process. Reaction pathways are composed of following reactions; 1) H2+O2→H2O2, 2) H2+1/2O2→H2O, 3) H2O2→H2O+1/2O2, and 4) 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. TiO2 support is widely known for its reducibility and strong metal-support interaction (SMSI) with various noble metal catalysts. In our work, we found out Pd metal supported on rutile TiO2 showed an outstanding catalytic performance. It is expect that Pd4+ (PdO2) species observed on Pd/rutile surface caused a high selectivity. Herein, we tried to figure out an energetics of H2O2 synthesis on PdO2/rutile surface by density functional theory (DFT) calculation. |
