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dc.contributorUniversity of California Berkeleyen_US
dc.contributor.authorMarkus, Isaac M
dc.contributor.authorAsta, Mark
dc.description.abstractThe performance enhancements associated with Ti substitution of Co in the layered cathode material Li1(NixMnxCo1-2x)O2 were investigated using density functional theory calculations. Examining the structural and electronic changes at different lithium concentrations revealed that Ti substitution reduces the structural changes during delithiation due to the larger Ti cation and to the formation of an electron polaron on a Mn cation. The structural differences correlated with a decrease in the lithium intercalation voltage at lower lithium concentrations which should provide the additional capacity determined experimentally. Furthermore, we find that Ti addition suppresses the formation of the secondary rock salt phase associated with high voltage cycling, with the added stability attributed to stronger oxygen binding. Our results indicate how specific performance enhancement in electrode materials can be traced to distinct structural, electronic and thermodynamic changes resulting from controlled substitution.en_US
dc.description.sponsorshipThis work was supported by the Assistant Secretary for Energy Efficiency and Renewable Energy, Office of Vehicle Technologies of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231 under the Batteries for Advanced Transportation Technologies (BATT) Program . This work made use of computational resources provided by the National Energy Research Supercomputer Center (NERSC), which is supported by the Office of Science of the US Department of Energy under Contract DE-AC03-76SF00098. This work used the Extreme Science and Engineering Discovery Environment (XSEDE), which is supported by National Science Foundation grant number ACI-1053575. I.M.M acknowledges the support of the NSF graduate research fellowship programen_US
dc.rightsCC0 1.0 Universal*
dc.subjectComputational File Repository Categories::METHODS::First Principlesen_US
dc.subjectLi-ion Batteryen_US
dc.titleLi-Ni-Mn-Co-Ti-O Voltage Profileen_US

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CC0 1.0 Universal
Except where otherwise noted, this item's license is described as CC0 1.0 Universal