| 초록 |
We conducted density functional theory (DFT) calculations to find promising transition metal oxide catalysts for NO direct decomposition (2NO N2 + O2). We have computationally tested multiple metal oxides including PtO2, PdO, RhO2, IrO2, RuO2 and Au2O3. Our screening data show that RhO2, IrO2 and RuO2 would be active toward the direct decomposition compared to the other tested oxides. To obtain a better understanding for the activity of IrO2, RuO2 and RhO2, we had evaluated the mechanism of the direct NO decomposition. Our simulation predicts that these three oxides provide the similar activity, and found that the presence of oxygen vacancies plays important role in activating NO decomposition. |
