Autobifunctional Mechanism of Jagged Pt Nanowires for Hydrogen Evolution Kinetics via End-to-End Simulation

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dc.contributor.authorGu, Geun Hoko
dc.contributor.authorLim, Juhyungko
dc.contributor.authorWan, Chengzhangko
dc.contributor.authorCheng, Taoko
dc.contributor.authorPu, Hetingko
dc.contributor.authorKim, Sungwonko
dc.contributor.authorNoh, Juhwanko
dc.contributor.authorChoi, Changhyeokko
dc.contributor.authorKim, Juhwanko
dc.contributor.authorGoddard, William A., IIIko
dc.contributor.authorDuan, Xiangfengko
dc.contributor.authorJung, Yousungko
dc.date.accessioned2021-05-11T02:50:13Z-
dc.date.available2021-05-11T02:50:13Z-
dc.date.created2021-05-11-
dc.date.created2021-05-11-
dc.date.issued2021-04-
dc.identifier.citationJOURNAL OF THE AMERICAN CHEMICAL SOCIETY, v.143, no.14, pp.5355 - 5363-
dc.identifier.issn0002-7863-
dc.identifier.urihttp://hdl.handle.net/10203/282875-
dc.description.abstractThe extraordinary mass activity of jagged Pt nanowires can substantially improve the economics of the hydrogen evolution reaction (HER). However, it is a great challenge to fully unveil the HER kinetics driven by the jagged Pt nanowires with their multiscale morphology. Herein we present an end-to- end framework that combines experiment, machine learning, and multiscale advances of the past decade to elucidate the HER kinetics catalyzed by jagged Pt nanowires under alkaline conditions. The bifunctional catalysis conventionally refers to the synergistic increase in activity by the combination of two different catalysts. We report that monometals, such as jagged Pt nanowires, can exhibit bifunctional characteristics owing to its complex surface morphology, where one site prefers electrochemical proton adsorption and another is responsible for activation, resulting in a 4-fold increase in the activity. We find that the conventional design guideline that the sites with a 0 eV Gibbs free energy of adsorption are optimal for HER does not hold under alkaline conditions, and rather, an energy between -0.2 and 0.0 eV is shown to be optimal. At the reaction temperatures, the high activity arises from low-coordination-number (<= 7) Pt atoms exposed by the jagged surface. Our current demonstration raises an emerging prospect to understand highly complex kinetic phenomena on the nanoscale in full by implementing end-to-end multiscale strategies.-
dc.languageEnglish-
dc.publisherAMER CHEMICAL SOC-
dc.titleAutobifunctional Mechanism of Jagged Pt Nanowires for Hydrogen Evolution Kinetics via End-to-End Simulation-
dc.typeArticle-
dc.identifier.wosid000641160700012-
dc.identifier.scopusid2-s2.0-85103514180-
dc.type.rimsART-
dc.citation.volume143-
dc.citation.issue14-
dc.citation.beginningpage5355-
dc.citation.endingpage5363-
dc.citation.publicationnameJOURNAL OF THE AMERICAN CHEMICAL SOCIETY-
dc.identifier.doi10.1021/jacs.0c11261-
dc.contributor.localauthorJung, Yousung-
dc.contributor.nonIdAuthorGu, Geun Ho-
dc.contributor.nonIdAuthorWan, Chengzhang-
dc.contributor.nonIdAuthorCheng, Tao-
dc.contributor.nonIdAuthorPu, Heting-
dc.contributor.nonIdAuthorGoddard, William A., III-
dc.contributor.nonIdAuthorDuan, Xiangfeng-
dc.description.isOpenAccessN-
dc.type.journalArticleArticle-
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