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Developing better three-way catalysts with improved low-temperature performance is essential for cold start emission control. Density functional theory in combination with microkinetics simulations is used to predict reactivity of CO/NO/H 2 mixtures on a small Pd cluster on CeO 2 (111). At low temperatures, N 2 O formation occurs via a N 2 O 2 dimer over metallic Pd 3 . Part of the N 2 O intermediate product re-oxidizes Pd, limiting NO conversion and requiring rich conditions to obtain high N 2 selectivity. High N 2 selectivity at elevated temperatures is due to N 2 O decomposition on oxygen vacancies. Doping CeO 2 by Fe is predicted to lead to more oxygen vacancies and a higher N 2 selectivity, which is validated by the lower onset of N 2 formation for a Pd catalyst supported on Fe-doped CeO 2 prepared by flame spray pyrolysis. Activating ceria surface oxygen by transition metal doping is a promising strategy to improve the performance of three-way catalysts.

Improved Pd/CeO2 Catalysts for Low-Temperature NO Reduction: Activation of CeO2 Lattice Oxygen by Fe Doping

Improved Pd/CeO₂ Catalysts for Low-Temperature NO Reduction: Activation of CeO₂ Lattice Oxygen by Fe Doping