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Insights into CO Oxidation in Cu/CeO2 Catalysts: O2 Activation at the Dual‐Interfacial Sites

Von Wiley-VCH zur Verfügung gestellt

The excellent performance of Cu/CeO2 catalysts is related to the interfacial interaction between Cu and CeO2 and their synergistic redox behaviors, and oxygen vacancies facilitate the generation and stabilization of active Cu+ species through the interaction with Cu clusters.


Abstract

Cu clusters supported on CeO2 have been reported as a promising and active catalyst for CO oxidation. However, the identification of interfacial interactions and active sites is still a great challenge. In this work, we demonstrated that interfacial chemistry can be understood and predicted by using a simple descriptor of adsorbate-surface interactions that uncovers structure-activity relationships. The catalytic activity of CeO2 supported Cu clusters for CO oxidation was studied by density functional theory. The Cu−Ce dual site mechanism enables the Cu/CeO2 catalyst to have a much lower reaction energy barrier than the Mars-van Krevelen (M-vK) mechanism and the Cu-only mechanism. The reaction energy barriers of Cu/CeO2-x with an oxygen vacancy on the CeO2 surface were 0.10, 0.37 and 0.77 eV, respectively. The excellent performance of Cu/CeO2 catalysts is related to the interfacial interaction between Cu and CeO2 and their synergistic redox behaviors, and oxygen vacancies facilitate the generation and stabilization of active Cu+ species through the interaction with Cu clusters. And we have identified the binding energy of O2* can describe the CO oxidation activity of Cu/CeO2. Our study provides insight into the nature of active sites for Cu/CeO2 catalysts and guidance for high-performance.

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