A Simple Descriptor to Rapidly Screen CO Oxidation Activity on Rare-Earth Metal-Doped CeO2: From Experiment to First-Principles

Cited 18 time in webofscience Cited 0 time in scopus
  • Hit : 246
  • Download : 0
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.
Publisher
AMER CHEMICAL SOC
Issue Date
2017-05
Language
English
Article Type
Article
Keywords

DENSITY-FUNCTIONAL THEORY; OXYGEN STORAGE CAPACITY; OXIDE FUEL-CELLS; CATALYTIC-ACTIVITY; CEO2(111) SURFACE; STRUCTURAL-CHARACTERIZATION; ELECTRONIC-STRUCTURE; VACANCY FORMATION; SUBSTITUTED CEO2; TRANSITION-METAL

Citation

ACS APPLIED MATERIALS INTERFACES, v.9, no.18, pp.15449 - 15458

ISSN
1944-8244
DOI
10.1021/acsami.7b01844
URI
http://hdl.handle.net/10203/224102
Appears in Collection
ME-Journal Papers(저널논문)MS-Journal Papers(저널논문)
Files in This Item
There are no files associated with this item.
This item is cited by other documents in WoS
⊙ Detail Information in WoSⓡ Click to see webofscience_button
⊙ Cited 18 items in WoS Click to see citing articles in records_button

qr_code

  • mendeley

    citeulike


rss_1.0 rss_2.0 atom_1.0