Читать книгу Heterogeneous Catalysts - Группа авторов - Страница 78

For supported metal NPs, it is challenging to establish an intrinsic reaction mechanism even for a simple model reaction such as CO oxidation. Density functional theory (DFT) calculations can help us understand catalytic reaction mechanisms [16, 37–42]. Because single metal atoms act as the CASs of SACs, establishing an intrinsic reaction mechanism involving single metal atoms thus becomes simplified significantly. For example, the mechanisms of CO oxidation on Ir₁/FeO_x or Pt₁/FeO_x were proposed based on DFT calculations and experimental results [16, 39]. The differences in the reaction rates between Ir₁/FeO_x and Pt₁/FeO_x for CO oxidation were understood with the help of theoretical investigation. The mechanisms of other reactions such as oxygen reduction reaction [41] and benzene oxidation [42] over SACs were also studied by DFT calculations.