Electronic Spin Transition in Nanosize Stoichiometric Lithium Cobalt Oxide.
A change in the electronic spin state of the surfaces relevant to Li (de)intercalation of nanosized stoichiometric lithium cobalt oxide LiCo(III)O from low-spin to intermediate and high spin is observed for the first time. These surfaces are the ones that are relevant for Li (de)intercalation. From...
| Published in: | Journal of the American Chemical Society Vol. 134; no. 14; pp. 6096 - 6100 |
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| Main Authors: | , , , , , , , |
| Format: | Article |
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American Chemical Society
4/11/2012
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| Subjects: | |
| Online Access: | View this record in EBSCOhost |
| fields | @attributes: recordID: 1 pdfLink: plink: https://search.ebscohost.com/login.aspx?direct=true&db=hlh&AN=75187898&site=ehost-live header: @attributes: shortDbName: hlh uiTerm: 75187898 longDbName: Humanities International Complete uiTag: AN controlInfo: bkinfo: jinfo: jid: 00027863 ACS jtl: Journal of the American Chemical Society issn: 00027863 maglogo: N pubinfo: dt: 4/11/2012 vid: 134 iid: 14 pid: 997 pub: American Chemical Society artinfo: ui: 75187898 10.1021/ja300868e ppf: 6096 ppct: 4 formats: tig: atl: Electronic Spin Transition in Nanosize Stoichiometric Lithium Cobalt Oxide. aug: au: Qian, Danna Hinuma, Yoyo Hailong Chen Lin-Shu Du Carroll, Kyler J. Ceder, Gerbrand Grey, Clare P. Meng, Ying S. affil: Department of NanoEngineering, University of California San Diego, La Jolla, California 92109, United States Department of Materials Science and Engineering, Kyoto University, Kyoto, Kyoto, 606-8501, Japan Department of Materials Science and Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02142, United States Department of Chemistry, University of New York at Stony Brook, Stony Brook, New York 11794, United States Department of Chemistry, Cambridge University, CB2 1EW, U.K. su: Lithium cobalt oxide Electron spin Stoichiometry Density functionals Nanoparticles Oxidation-reduction reaction Lithium cell electrodes sug: subj: Lithium cobalt oxide Electron spin Stoichiometry Density functionals Nanoparticles Oxidation-reduction reaction Lithium cell electrodes ab: A change in the electronic spin state of the surfaces relevant to Li (de)intercalation of nanosized stoichiometric lithium cobalt oxide LiCo(III)O from low-spin to intermediate and high spin is observed for the first time. These surfaces are the ones that are relevant for Li (de)intercalation. From density functional theory calculations with a Hubbard U correction, the surface energies of the layered lithium cobalt oxide can be significantly lowered as a consequence of the spin change. The crystal field splitting of Co d orbitals is modified at the surface due to missing Co-O bonds. The electronic spin transition also has a significant impact on Co(III)-Co(IV) redox potential, as revealed by the change in the lithium (de)intercalation voltage profile in a lithium half cell. pubtype: Academic Journal doctype: Article src: R language: English refInfo: copyright: @attributes: flag: Y dt: @attributes: year: 2012 holdings: @attributes: islocal: N |
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