472498 Fast Prediction of CO Oxidation Activity on Rare-Earth Metal Doped CeO2
Fast Prediction of CO Oxidation Activity on Rare-Earth Metal Doped CeO2
Kyeounghak Kim1, JeongDo Yoo2, Siwon Lee2, WooChul Jung2, and Jeong Woo Han1,*
1Department of Chemical Engineering, University of Seoul, Seoul 130-743, Republic of Korea
2Department of Materials Science and Engineering, Korea Advanced Institute of Technology, Daejeon 305-701, Republic of Korea
Owing to high oxygen storage capacity and high stability over the wide range of temperatures, CeO2 has been widely applied to support materials for the electrode of solid oxide fuel cells or diverse oxidation catalysts. While there have been several studies for understanding the catalytic activity according to the rare-earth (RE) metal dopants on CeO2 nanoparticles, it is hard to find the detailed reaction mechanism and a simple descriptor which enables to rapidly estimate the activity. In this study, our combinatorial study of experiments and theories shows the catalytic activities of CO oxidation are in order of CeO2 > Ce0.8Pr0.2O2 (PDC) > Ce0.8Nd0.2O2 (NDC) > Ce0.8Sm0.2O2 (SDC). Our density functional theory calculations demonstrated that CO oxidation reaction on RE-doped CeO2(111) is well described via the Mars-Van Krevelen (MvK) mechanism (Fig. 1). We found that the ionic radius of dopants can be used as a simple descriptor to predict the whole reaction activity (Fig. 2). Based on our results, we suggest that La might be a promising dopant to enhance the catalytic activity of CO oxidation. Our results will provide useful insight to unravel and predict the CO oxidation activity of ceria based catalysts.
Figure 1 Relative energy diagram of CO oxidation on RE-doped CeO2(111).
See more of this Group/Topical: Catalysis and Reaction Engineering Division