A Simple Descriptor to Rapidly Screen CO Oxidation Activity on Rare-Earth Metal-Doped CeO2: From Experiment to First-Principles
SCIE
SCOPUS
- Title
- A Simple Descriptor to Rapidly Screen CO Oxidation Activity on Rare-Earth Metal-Doped CeO2: From Experiment to First-Principles
- Authors
- KIM, KYEOUNGHAK; YOO, JEONG DO; LEE, SIWON; BAE, MINSEOK; BAE, JOONGMYEON; JUNG, WOOCHUL; HAN, JEONG WOO
- Date Issued
- 2017-05-10
- Publisher
- AMER CHEMICAL SOC
- Abstract
- Ceria (CeO2) is an attractive catalyst because of its unique properties, such as facile redoxability and high stability. Thus, many researchers have examined a wide range of catalytic reactions on ceria nanoparticles (NPs). Among those contributions are the reports of the dopant-dependent catalytic activity of ceria. On the other hand, there have been few mechanistic studies of the effects of a range of dopants on the chemical reactivity of ceria NPs. In this study, we examined the catalytic activities of pure and Pr, Nd, and Sm-doped CeO2 (PDC, NDC, and SDC, respectively) NPs on carbon monoxide (CO) oxidation. Density functional theory (DFT) calculations were also performed to elucidate the reaction mechanism on rare-earth (RE)-doped CeO2(111). The experimental results showed that the catalytic activities of CO oxidation were in the order of CeO2 > PDC > NDC > SDC. This is consistent with the DFT results, where the reaction is explained by the Mars-van Krevelen mechanism. On the basis of the theoretical interpretation of the experimental results, the ionic radius of the RE dopant can be used as a simple descriptor to predict the energy barrier at the rate-determining step, thereby predicting the entire reaction activity. Using the descriptor, a wide range of RE dopants on CeO2(111) were screened for CO oxidation. These results provide useful insights to unravel the CO oxidation activity on various oxide catalysts.
- URI
- https://oasis.postech.ac.kr/handle/2014.oak/96130
- DOI
- 10.1021/acsami.7b01844
- ISSN
- 1944-8244
- Article Type
- Article
- Citation
- ACS Applied Materials & Interfaces, vol. 9, no. 18, page. 15449 - 15458, 2017-05-10
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