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dc.contributor.author Kang, Joonhee -
dc.contributor.author Han, Byungchan -
dc.date.available 2017-07-11T05:57:38Z -
dc.date.created 2017-04-10 -
dc.date.issued 2015-06 -
dc.identifier.issn 1944-8244 -
dc.identifier.uri http://hdl.handle.net/20.500.11750/2893 -
dc.description.abstract Using first-principles calculations, we study how to enhance thermal stability of high Ni compositional cathodes in Li-ion battery application. Using the archetype material LiNiO2 (LNO), we identify that ultrathin coating of Al2O3 (0001) on LNO(012) surface, which is the Li de-/intercalation channel, substantially improves the instability problem. Density functional theory calculations indicate that the Al2O3 deposits show phase transition from the corundum-type crystalline (c-Al2O3) to amorphous (a-Al2O3) structures as the number of coating layers reaches three. Ab initio molecular dynamic simulations on the LNO(012) surface coated by a-Al2O3 (about 0.88 nm) with three atomic layers oxygen gas evolution is strongly suppressed at T = 400 K. We find that the underlying mechanism is the strong contacting force at the interface between LNO(012) and Al2O3 deposits, which, in turn, originated from highly ionic chemical bonding of Al and O at the interface. Furthermore, we identify that thermodynamic stability of the a-Al2O3 is even more enhanced with Li in the layer, implying that the protection for the LNO(012) surface by the coating layer is meaningful over the charging process. Our approach contributes to the design of innovative cathode materials with not only high-energy capacity but also long-term thermal and electrochemical stability applicable for a variety of electrochemical energy devices including Li-ion batteries. © 2015 American Chemical Society. -
dc.language English -
dc.publisher American Chemical Society -
dc.title First-Principles Study on the Thermal Stability of LiNiO2 Materials Coated by Amorphous Al2O3 with Atomic Layer Thickness -
dc.type Article -
dc.identifier.doi 10.1021/acsami.5b02572 -
dc.identifier.scopusid 2-s2.0-84930681864 -
dc.identifier.bibliographicCitation ACS Applied Materials & Interfaces, v.7, no.21, pp.11599 - 11603 -
dc.description.isOpenAccess FALSE -
dc.subject.keywordAuthor Li-ion battery -
dc.subject.keywordAuthor first-principles calculations -
dc.subject.keywordAuthor surface coating -
dc.subject.keywordAuthor amorphous Al2O3 -
dc.subject.keywordAuthor thermal stability -
dc.subject.keywordPlus Molecular Dynamics -
dc.subject.keywordPlus Molecular Oxygen -
dc.subject.keywordPlus Nanofiltration Membranes -
dc.subject.keywordPlus OXIDE -
dc.subject.keywordPlus Petroleum Deposits -
dc.subject.keywordPlus Phase Interfaces -
dc.subject.keywordPlus Phase Transitions -
dc.subject.keywordPlus Secondary Batteries -
dc.subject.keywordPlus STABILITY -
dc.subject.keywordPlus Surface Coating -
dc.subject.keywordPlus Surface Coatings -
dc.subject.keywordPlus Thermal Stability -
dc.subject.keywordPlus Thermodynamic Stability -
dc.subject.keywordPlus THIN-FILM -
dc.subject.keywordPlus Ab Initio Molecular Dynamics -
dc.subject.keywordPlus Aluminum -
dc.subject.keywordPlus Aluminum Coatings -
dc.subject.keywordPlus Amorphous Al2O3 -
dc.subject.keywordPlus Amorphous Materials -
dc.subject.keywordPlus Calculations -
dc.subject.keywordPlus CATHODE -
dc.subject.keywordPlus Cathodes -
dc.subject.keywordPlus Chemical Bonds -
dc.subject.keywordPlus Coated Materials -
dc.subject.keywordPlus Coatings -
dc.subject.keywordPlus Corundum Deposits -
dc.subject.keywordPlus Density Functional Theory -
dc.subject.keywordPlus DEPOSITION -
dc.subject.keywordPlus Deposits -
dc.subject.keywordPlus Electric Batteries -
dc.subject.keywordPlus Electrochemical Energy -
dc.subject.keywordPlus Electrochemical Stabilities -
dc.subject.keywordPlus Electrodes -
dc.subject.keywordPlus First-Principles Calculation -
dc.subject.keywordPlus First-Principles Calculations -
dc.subject.keywordPlus First-Principles Study -
dc.subject.keywordPlus Instability Problems -
dc.subject.keywordPlus Ions -
dc.subject.keywordPlus Li-Ion Batteries -
dc.subject.keywordPlus Li-Ion Battery -
dc.subject.keywordPlus Lithium -
dc.subject.keywordPlus Lithium-Ion Batteries -
dc.citation.endPage 11603 -
dc.citation.number 21 -
dc.citation.startPage 11599 -
dc.citation.title ACS Applied Materials & Interfaces -
dc.citation.volume 7 -
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Appears in Collections:
ETC 1. Journal Articles
Department of Energy Science and Engineering ETC 1. Journal Articles

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