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정윤석

Jung, Yoon Seok
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dc.citation.endPage 14754 -
dc.citation.number 37 -
dc.citation.startPage 14741 -
dc.citation.title JOURNAL OF THE AMERICAN CHEMICAL SOCIETY -
dc.citation.volume 133 -
dc.contributor.author Leung, Kevin -
dc.contributor.author Qi, Yue -
dc.contributor.author Zavadil, Kevin R. -
dc.contributor.author Jung, Yoon Seok -
dc.contributor.author Dillon, Anne C. -
dc.contributor.author Cavanagh, Andrew S. -
dc.contributor.author Lee, Se-Hee -
dc.contributor.author George, Steven M. -
dc.date.accessioned 2023-12-22T06:06:09Z -
dc.date.available 2023-12-22T06:06:09Z -
dc.date.created 2013-06-24 -
dc.date.issued 2011-09 -
dc.description.abstract Passivating lithium ion (Li) battery electrode surfaces to prevent electrolyte decomposition is critical for battery operations. Recent work on conformal atomic layer deposition (ALD) coating of anodes and cathodes has shown significant technological promise. ALD further provides well-characterized model platforms for understanding electrolyte decomposition initiated by electron tunneling through a passivating layer. First-principles calculations reveal two regimes of electron transfer to adsorbed ethylene carbonate molecules (EC, a main component of commercial electrolyte), depending on whether the electrode is alumina coated. On bare Li metal electrode surfaces, EC accepts electrons and decomposes within picoseconds. In contrast, constrained density functional theory calculations in an ultrahigh vacuum setting show that, with the oxide coating, e(-) tunneling to the adsorbed EC falls within the nonadiabatic regime. Here the molecular reorganization energy, computed in the harmonic approximation, plays a key role in slowing down electron transfer. Ab initio molecular dynamics simulations conducted at liquid EC electrode interfaces are consistent with the view that reactions and electron transfer occur right at the interface. Microgravirnetric measurements demonstrate that the ALD coating decreases electrolyte decomposition and corroborates the theoretical predictions. -
dc.identifier.bibliographicCitation JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, v.133, no.37, pp.14741 - 14754 -
dc.identifier.doi 10.1021/ja205119g -
dc.identifier.issn 0002-7863 -
dc.identifier.scopusid 2-s2.0-80052791129 -
dc.identifier.uri https://scholarworks.unist.ac.kr/handle/201301/3716 -
dc.identifier.url http://www.scopus.com/inward/record.url?partnerID=HzOxMe3b&scp=80052791129 -
dc.identifier.wosid 000295148100046 -
dc.language 영어 -
dc.publisher AMER CHEMICAL SOC -
dc.title Using Atomic Layer Deposition to Hinder Solvent Decomposition in Lithium Ion Batteries: First-Principles Modeling and Experimental Studies -
dc.type Article -
dc.description.isOpenAccess FALSE -
dc.relation.journalWebOfScienceCategory Chemistry, Multidisciplinary -
dc.relation.journalResearchArea Chemistry -
dc.description.journalRegisteredClass scie -
dc.description.journalRegisteredClass scopus -
dc.subject.keywordPlus DENSITY-FUNCTIONAL THEORY -
dc.subject.keywordPlus MOLECULAR-DYNAMICS SIMULATION -
dc.subject.keywordPlus SOLID-ELECTROLYTE INTERFACE -
dc.subject.keywordPlus TOTAL-ENERGY CALCULATIONS -
dc.subject.keywordPlus BINARY REACTION SEQUENCE -
dc.subject.keywordPlus NANOPOROUS-CARBON-FILMS -
dc.subject.keywordPlus WAVE BASIS-SET -
dc.subject.keywordPlus ETHYLENE CARBONATE -
dc.subject.keywordPlus SURFACE-CHEMISTRY -
dc.subject.keywordPlus GRAPHITE ANODE -

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