DC Field | Value | Language |
---|---|---|
dc.contributor.author | Tak, Young-Joo | ko |
dc.contributor.author | Yang, Sungeun | ko |
dc.contributor.author | Lee, Hyunjoo | ko |
dc.contributor.author | Lim, Dong-Hee | ko |
dc.contributor.author | Soon, Aloysius | ko |
dc.date.accessioned | 2018-03-21T02:51:42Z | - |
dc.date.available | 2018-03-21T02:51:42Z | - |
dc.date.created | 2018-02-27 | - |
dc.date.created | 2018-02-27 | - |
dc.date.created | 2018-02-27 | - |
dc.date.issued | 2018-02 | - |
dc.identifier.citation | JOURNAL OF INDUSTRIAL AND ENGINEERING CHEMISTRY, v.58, pp.208 - 215 | - |
dc.identifier.issn | 1226-086X | - |
dc.identifier.uri | http://hdl.handle.net/10203/240730 | - |
dc.description.abstract | In the attempt to reduce the high-cost and improve the overall durability of Pt-based electrocatalysts for the oxygen reduction reaction (ORR), density-functional theory (DFT) calculations have been performed to study the energetics of the elementary steps that occur during ORR on TiN(100)- and TiC(100)- supported single Pt atoms. The O-2 and OOH center dot dissociation processes on Pt/TiN(100) are determined to be non-activated (i.e. "barrier-less" dissociation) while an activation energy barrier of 0.19 and 0.51 eV is found for these dissociation processes on Pt/TiC(100), respectively. Moreover, the series pathway (which is characterized by the stable OOH center dot molecular intermediate) on Pt/TiC(100) is predicted to be more favorable than the direct pathway. Our electronic structure analysis supports a strong synergistic cooperative effect by these non-oxide supports (TiN and TiC) on the reduced state of the single-atom Pt catalyst, and directly influences the rudimentary ORR steps on these single-atom platinized supports. (C) 2017 The Korean Society of Industrial and Engineering Chemistry. Published by Elsevier B.V. All rights reserved. | - |
dc.language | English | - |
dc.publisher | ELSEVIER SCIENCE INC | - |
dc.title | Examining the rudimentary steps of the oxygen reduction reaction on single-atomic Pt using Ti-based non-oxide supports | - |
dc.type | Article | - |
dc.identifier.wosid | 000424182500028 | - |
dc.identifier.scopusid | 2-s2.0-85031116280 | - |
dc.type.rims | ART | - |
dc.citation.volume | 58 | - |
dc.citation.beginningpage | 208 | - |
dc.citation.endingpage | 215 | - |
dc.citation.publicationname | JOURNAL OF INDUSTRIAL AND ENGINEERING CHEMISTRY | - |
dc.identifier.doi | 10.1016/j.jiec.2017.09.027 | - |
dc.contributor.localauthor | Lee, Hyunjoo | - |
dc.contributor.nonIdAuthor | Tak, Young-Joo | - |
dc.contributor.nonIdAuthor | Yang, Sungeun | - |
dc.contributor.nonIdAuthor | Lim, Dong-Hee | - |
dc.contributor.nonIdAuthor | Soon, Aloysius | - |
dc.description.isOpenAccess | N | - |
dc.type.journalArticle | Article | - |
dc.subject.keywordAuthor | Oxygen reduction reaction | - |
dc.subject.keywordAuthor | Single-atom nanocatalysts | - |
dc.subject.keywordAuthor | PEM fuel cell | - |
dc.subject.keywordAuthor | Density-functional theory | - |
dc.subject.keywordAuthor | Electronic structure | - |
dc.subject.keywordPlus | INITIO MOLECULAR-DYNAMICS | - |
dc.subject.keywordPlus | FUEL-CELLS | - |
dc.subject.keywordPlus | ELECTROCATALYST SUPPORTS | - |
dc.subject.keywordPlus | ELECTRONIC-STRUCTURE | - |
dc.subject.keywordPlus | CATALYST SUPPORTS | - |
dc.subject.keywordPlus | TRANSITION-METALS | - |
dc.subject.keywordPlus | TITANIUM NITRIDE | - |
dc.subject.keywordPlus | CO OXIDATION | - |
dc.subject.keywordPlus | PLATINUM | - |
dc.subject.keywordPlus | SURFACE | - |
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