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Study on CO catalytic oxidation mechanism on Pd/CeO2 surface models: the effect of oxygen vacancies on CO catalytic oxidation reaction

Dabin Qi, Jun Yao, Xudong Luo, and Xiaojun Lu

University of Science and Technology LiaoNing, Anshan, People’s Republic of China



Received: 22 January 2022  Accepted: 21 June 2022


Palladium supported on ceria, Pd/CeO2, is one of the main components in modern three-way catalysts, which has been widely applied in the treatment of automobile exhaust and ambient air. The exact form in which Pd displays its high activity remains not well understood. In this paper, CO catalytic oxidation processes on Pd/CeO2 surface were simulated by density functional theory (DFT) calculation. The mechanism of CO catalytic oxidation on the Pd/CeO2 surface was analyzed theoretically. It is found by DFT calculation that the oxygen vacancies on Pd/CeO2 surface affects the energy barrier of CO catalytic oxidation. The O2 dissociation is facilitated with more oxygen vacancies around Pd atom. O2 will adsorb and dissociate leading to PdO, which easily reacts with CO to form CO2.Through DFT calculation, the Pd/CeO2 catalyst model with high activity was theoretically analyzed, which is beneficial to guide the experiment and reduce the experiment cost.

Keywords: Density functional theory calculation; CO catalytic oxidation; Oxygen vacancies; Single atom Pd/CeO2 model

Full paper is available at

DOI: 10.1007/s11696-022-02341-7


Chemical Papers 76 (11) 6975–6983 (2022)

Monday, May 27, 2024

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