A method to explore the quantitative interactions between metal and ceria for M/CeO 2 catalysts

Abstract To explore the quantitative relationship of metal interaction with ceria plays a key role in the theoretical design of M/CeO 2 catalysts, especially for the new hot topic of atomically dispersed catalysts. A method to quantitatively explore the interactions between metal and ceria is proposed in the present work on the basis of the qualitative analysis of the effects of different factors on metal adsorption at different ceria surfaces by using Ag/CeO 2 as a case. Two parameters are firstly presented, E p which converts the total adsorption energy into the interaction energy per Ag O bond, and θ diff which measures the deviation of Ag O Ce bond angle from the angle of the sp 3 orbital hybridization of O atom. Using the two parameters, the quantitative relationship of the interaction energy between Ag and ceria is established. There is a linear correlation between E p and d Ag O with θ diff . The higher θ diff , the weaker E p , and the longer Ag O bond. This method is also suitable for other metals (Cu, Ni, Pd, and Rh, etc.) on ceria. It is the first time to establish the quantitative relationship for the interaction between metal and ceria, and sheds light into the theoretical design of M/CeO 2 catalysts.