DC Field | Value | Language |
---|---|---|
dc.contributor.author | KIM, KYEOUNGHAK | - |
dc.contributor.author | HAN, JEONG WOO | - |
dc.date.accessioned | 2019-04-07T18:56:05Z | - |
dc.date.available | 2019-04-07T18:56:05Z | - |
dc.date.created | 2019-03-19 | - |
dc.date.issued | 2017-09-15 | - |
dc.identifier.issn | 0920-5861 | - |
dc.identifier.uri | https://oasis.postech.ac.kr/handle/2014.oak/96117 | - |
dc.description.abstract | Owing to the unique properties such as facile redoxability and high stability, ceria has been used for a wide range of applications including automotive emission control, catalytic combustion, hydrocarbon reforming, and electrocatalytic reactions. It is well known that enhanced chemical reactivity can be achieved on transition metal (TM)-doped ceria nano-catalysts. In particular, co-doping of TM on CeO2 surface has recently opened a great potential to improve the catalytic activity compared to the single doped one. In this study, we performed OFT calculations to compare the activity of CO oxidation between Mn-, Fe-, and (Mn,Fe)-doped CeO2(111) via Mars-van Krevelen (MvK) mechanism. We firstly verified that a conventional linear relationship between oxygen vacancy formation energy and the catalytic activity of CO oxidation is also effective for the co-doped CeO2(111). It turns out that the energy required to create oxygen vacancy (E-vf), that is a key descriptor of the reactivity, will be extremely useful to rapidly screen the catalytic activity on co-doped oxide system. Then, we investigated the entire reaction profile of CO oxidation via the MvK mechanism on Fe-, Mn-and (Mn,Fe)-doped CeO2(111). Based on the results, we confirmed the improved activity of CO oxidation on the co-doped system, which was in good agreement with the prediction from E-vf. From this study, we believe that the co-doping of TM on oxide catalysts will be a noble strategy to enhance the catalytic activity. (C) 2016 Elsevier B.V. All rights reserved. | - |
dc.language | English | - |
dc.publisher | ELSEVIER SCIENCE BV | - |
dc.relation.isPartOf | CATALYSIS TODAY | - |
dc.title | Mechanistic study for enhanced CO oxidation activity on (Mn,Fe) co-doped CeO2(111) | - |
dc.type | Article | - |
dc.identifier.doi | 10.1016/j.cattod.2016.11.046 | - |
dc.type.rims | ART | - |
dc.identifier.bibliographicCitation | CATALYSIS TODAY, v.293-294, pp.82 - 88 | - |
dc.identifier.wosid | 000405047100012 | - |
dc.citation.endPage | 88 | - |
dc.citation.startPage | 82 | - |
dc.citation.title | CATALYSIS TODAY | - |
dc.citation.volume | 293-294 | - |
dc.contributor.affiliatedAuthor | KIM, KYEOUNGHAK | - |
dc.contributor.affiliatedAuthor | HAN, JEONG WOO | - |
dc.identifier.scopusid | 2-s2.0-85008173381 | - |
dc.description.journalClass | 1 | - |
dc.description.journalClass | 1 | - |
dc.description.isOpenAccess | N | - |
dc.type.docType | Article; Proceedings Paper | - |
dc.subject.keywordPlus | CERIA | - |
dc.subject.keywordPlus | CEO2 | - |
dc.subject.keywordPlus | ADSORPTION | - |
dc.subject.keywordPlus | 1ST-PRINCIPLES | - |
dc.subject.keywordPlus | TRANSITION | - |
dc.subject.keywordPlus | CATALYSTS | - |
dc.subject.keywordPlus | POINTS | - |
dc.subject.keywordPlus | RH | - |
dc.subject.keywordAuthor | CeO2 | - |
dc.subject.keywordAuthor | CO oxidation | - |
dc.subject.keywordAuthor | Transition metal doping | - |
dc.subject.keywordAuthor | Co-doping | - |
dc.subject.keywordAuthor | Density functional theory | - |
dc.subject.keywordAuthor | Computational catalysis | - |
dc.relation.journalWebOfScienceCategory | Chemistry, Applied | - |
dc.relation.journalWebOfScienceCategory | Chemistry, Physical | - |
dc.relation.journalWebOfScienceCategory | Engineering, Chemical | - |
dc.description.journalRegisteredClass | scie | - |
dc.description.journalRegisteredClass | scopus | - |
dc.relation.journalResearchArea | Chemistry | - |
dc.relation.journalResearchArea | Engineering | - |
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.
library@postech.ac.kr Tel: 054-279-2548
Copyrights © by 2017 Pohang University of Science ad Technology All right reserved.