DC Field | Value | Language |
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dc.contributor.author | KIM, KYEOUNGHAK | - |
dc.contributor.author | YOO, JEONG DO | - |
dc.contributor.author | LEE, SIWON | - |
dc.contributor.author | BAE, MINSEOK | - |
dc.contributor.author | BAE, JOONGMYEON | - |
dc.contributor.author | JUNG, WOOCHUL | - |
dc.contributor.author | HAN, JEONG WOO | - |
dc.date.accessioned | 2019-04-07T18:57:04Z | - |
dc.date.available | 2019-04-07T18:57:04Z | - |
dc.date.created | 2019-03-19 | - |
dc.date.issued | 2017-05-10 | - |
dc.identifier.issn | 1944-8244 | - |
dc.identifier.uri | https://oasis.postech.ac.kr/handle/2014.oak/96130 | - |
dc.description.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. | - |
dc.language | English | - |
dc.publisher | AMER CHEMICAL SOC | - |
dc.relation.isPartOf | ACS Applied Materials & Interfaces | - |
dc.title | A Simple Descriptor to Rapidly Screen CO Oxidation Activity on Rare-Earth Metal-Doped CeO2: From Experiment to First-Principles | - |
dc.type | Article | - |
dc.identifier.doi | 10.1021/acsami.7b01844 | - |
dc.type.rims | ART | - |
dc.identifier.bibliographicCitation | ACS Applied Materials & Interfaces, v.9, no.18, pp.15449 - 15458 | - |
dc.identifier.wosid | 000401307100026 | - |
dc.citation.endPage | 15458 | - |
dc.citation.number | 18 | - |
dc.citation.startPage | 15449 | - |
dc.citation.title | ACS Applied Materials & Interfaces | - |
dc.citation.volume | 9 | - |
dc.contributor.affiliatedAuthor | KIM, KYEOUNGHAK | - |
dc.contributor.affiliatedAuthor | HAN, JEONG WOO | - |
dc.identifier.scopusid | 2-s2.0-85019226716 | - |
dc.description.journalClass | 1 | - |
dc.description.journalClass | 1 | - |
dc.description.isOpenAccess | N | - |
dc.type.docType | Article | - |
dc.subject.keywordPlus | DENSITY-FUNCTIONAL THEORY | - |
dc.subject.keywordPlus | OXYGEN STORAGE CAPACITY | - |
dc.subject.keywordPlus | CATALYTIC-ACTIVITY | - |
dc.subject.keywordPlus | STRUCTURAL-CHARACTERIZATION | - |
dc.subject.keywordPlus | ELECTRONIC-STRUCTURE | - |
dc.subject.keywordPlus | VACANCY FORMATION | - |
dc.subject.keywordPlus | SUBSTITUTED CEO2 | - |
dc.subject.keywordPlus | TRANSITION-METAL | - |
dc.subject.keywordPlus | CERIA | - |
dc.subject.keywordPlus | SURFACE | - |
dc.subject.keywordAuthor | CO oxidation | - |
dc.subject.keywordAuthor | rare-earth | - |
dc.subject.keywordAuthor | doping | - |
dc.subject.keywordAuthor | ceria | - |
dc.subject.keywordAuthor | oxide catalyst | - |
dc.subject.keywordAuthor | density functional theory | - |
dc.relation.journalWebOfScienceCategory | Nanoscience & Nanotechnology | - |
dc.relation.journalWebOfScienceCategory | Materials Science, Multidisciplinary | - |
dc.description.journalRegisteredClass | scie | - |
dc.description.journalRegisteredClass | scopus | - |
dc.relation.journalResearchArea | Science & Technology - Other Topics | - |
dc.relation.journalResearchArea | Materials Science | - |
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