Electronic Structure of Lithium Battery Materials

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Lithium batteries are important as the power source for portable electronic devices and could also be used in hybrid vehicles with improvements in capacity. We have used first principles calculations of electronic structure to determine how charge is redistributed as Li is added or removed. In the final of year of the project we have examined Lix(NiMn)0.5O2 and Lix(NiMnCo)0.333O2 cathode materials in more detail. As lithium is removed electrons are removed from the valence band which is mainly Oxygen 2p states at the top of the band. There is very little change in the charge state of the transition element ... continued below

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Rez, Peter December 2, 2007.

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This report is part of the collection entitled: Office of Scientific & Technical Information Technical Reports and was provided by UNT Libraries Government Documents Department to Digital Library, a digital repository hosted by the UNT Libraries. It has been viewed 19 times . More information about this report can be viewed below.

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  • Arizona Board of Regents
    Publisher Info: Acting for and on behalf of Arizona State University
    Place of Publication: Arizona

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Description

Lithium batteries are important as the power source for portable electronic devices and could also be used in hybrid vehicles with improvements in capacity. We have used first principles calculations of electronic structure to determine how charge is redistributed as Li is added or removed. In the final of year of the project we have examined Lix(NiMn)0.5O2 and Lix(NiMnCo)0.333O2 cathode materials in more detail. As lithium is removed electrons are removed from the valence band which is mainly Oxygen 2p states at the top of the band. There is very little change in the charge state of the transition element ions in either case. These results are confirmed by electron energy loss spectroscopy which shows a pre-peak on the oxygen K edge as lithium is removed, but no changes in the transition metal L edges. We have also investigated the LixFePO4 cathode material which is less costly than the LixCoO2 used at present and is also less damaging to the environment. In this case we find that as lithium is removed there is a change in charge state of iron while electrons are removed from oxygen 2p states at the top of the valence band. Again this is confirmed by the pre-peak on the oxygen K edge observed in electron energy loss spectroscopy and by the high resolution multiplet structure observed on the iron L edge which agrees with our calculations.

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  • Report No.: DOE-ER15425- Final Report
  • Grant Number: FG02-03ER15425
  • DOI: 10.2172/920363 | External Link
  • Office of Scientific & Technical Information Report Number: 920363
  • Archival Resource Key: ark:/67531/metadc901295

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Office of Scientific & Technical Information Technical Reports

Reports, articles and other documents harvested from the Office of Scientific and Technical Information.

Office of Scientific and Technical Information (OSTI) is the Department of Energy (DOE) office that collects, preserves, and disseminates DOE-sponsored research and development (R&D) results that are the outcomes of R&D projects or other funded activities at DOE labs and facilities nationwide and grantees at universities and other institutions.

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  • December 2, 2007

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  • Sept. 27, 2016, 1:39 a.m.

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  • Jan. 1, 2018, 11:42 p.m.

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Rez, Peter. Electronic Structure of Lithium Battery Materials, report, December 2, 2007; Arizona. (digital.library.unt.edu/ark:/67531/metadc901295/: accessed April 22, 2018), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.