DC Field | Value | Language |
---|---|---|
dc.contributor.author | Shin, Kihyun | ko |
dc.contributor.author | Zhang, Liang | ko |
dc.contributor.author | An, Hyesung | ko |
dc.contributor.author | Ha, Hyunwoo | ko |
dc.contributor.author | Yoo, Mi | ko |
dc.contributor.author | Lee, Hyuck Mo | ko |
dc.contributor.author | Henkelman, Graeme | ko |
dc.contributor.author | Kim, Hyun You | ko |
dc.date.accessioned | 2017-06-05T02:05:33Z | - |
dc.date.available | 2017-06-05T02:05:33Z | - |
dc.date.created | 2017-05-22 | - |
dc.date.created | 2017-05-22 | - |
dc.date.created | 2017-05-22 | - |
dc.date.issued | 2017-04 | - |
dc.identifier.citation | NANOSCALE, v.9, no.16, pp.5244 - 5253 | - |
dc.identifier.issn | 2040-3364 | - |
dc.identifier.uri | http://hdl.handle.net/10203/223850 | - |
dc.description.abstract | We use density functional theory calculations of Pt@Cu core@shell nanoparticles (NPs) to design bifunctional poison-free CO oxidation catalysts. By calculating the adsorption chemistry under CO oxidation conditions, we find that the Pt@Cu NPs will be active for CO oxidation with resistance to CO-poisoning. The CO oxidation pathway at the Pt-Cu interface is determined on the Pt NP covered with a full-and partial-shell of Cu. The exposed portion of the Pt core preferentially binds CO and the Cu shell binds O-2, supplying oxygen for the reaction. The Pt-Cu interface provides CO-oxidation sites that are not poisoned by either CO or O-2. Additional computational screening shows that this separation of reactant binding sites is possible for several other core@shell NPs. Our results indicate that the metal-metal interface within a single NP can be optimized for design of bifunctional catalytic systems with improved performance. | - |
dc.language | English | - |
dc.publisher | ROYAL SOC CHEMISTRY | - |
dc.title | Interface engineering for a rational design of poison-free bimetallic CO oxidation catalysts | - |
dc.type | Article | - |
dc.identifier.wosid | 000399809400024 | - |
dc.identifier.scopusid | 2-s2.0-85018733225 | - |
dc.type.rims | ART | - |
dc.citation.volume | 9 | - |
dc.citation.issue | 16 | - |
dc.citation.beginningpage | 5244 | - |
dc.citation.endingpage | 5253 | - |
dc.citation.publicationname | NANOSCALE | - |
dc.identifier.doi | 10.1039/c7nr01382e | - |
dc.contributor.localauthor | Lee, Hyuck Mo | - |
dc.contributor.nonIdAuthor | Zhang, Liang | - |
dc.contributor.nonIdAuthor | An, Hyesung | - |
dc.contributor.nonIdAuthor | Ha, Hyunwoo | - |
dc.contributor.nonIdAuthor | Yoo, Mi | - |
dc.contributor.nonIdAuthor | Henkelman, Graeme | - |
dc.contributor.nonIdAuthor | Kim, Hyun You | - |
dc.description.isOpenAccess | N | - |
dc.type.journalArticle | Article | - |
dc.subject.keywordPlus | DENSITY-FUNCTIONAL THEORY | - |
dc.subject.keywordPlus | WATER-GAS SHIFT | - |
dc.subject.keywordPlus | OXYGEN REDUCTION REACTION | - |
dc.subject.keywordPlus | TOTAL-ENERGY CALCULATIONS | - |
dc.subject.keywordPlus | ELASTIC BAND METHOD | - |
dc.subject.keywordPlus | WAVE BASIS-SET | - |
dc.subject.keywordPlus | PREFERENTIAL OXIDATION | - |
dc.subject.keywordPlus | CARBON-MONOXIDE | - |
dc.subject.keywordPlus | SHELL NANOPARTICLES | - |
dc.subject.keywordPlus | MIXED-OXIDE | - |
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