This title appears in the Scientific Report :
2020
Please use the identifier:
http://dx.doi.org/10.1021/acs.jpclett.0c00568 in citations.
Please use the identifier: http://hdl.handle.net/2128/25901 in citations.
Mobile Small Polarons Qualitatively Explain Conductivity in Lithium Titanium Oxide Battery Electrodes
Mobile Small Polarons Qualitatively Explain Conductivity in Lithium Titanium Oxide Battery Electrodes
Lithium titanium oxide Li4Ti5O12 is an intriguing anode material promising particularly long-life batteries, due to its remarkable phase stability during (dis)charging of the cell. However, its usage is limited by its low intrinsic electronic conductivity. Introducing oxygen vacancies can be one met...
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Personal Name(s): | Kick, Matthias |
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Grosu, Cristina / Schuderer, Markus / Scheurer, Christoph / Oberhofer, Harald (Corresponding author) | |
Contributing Institute: |
Grundlagen der Elektrochemie; IEK-9 |
Published in: | The journal of physical chemistry letters, 11 (2020) S. 2535 - 2540 |
Imprint: |
Washington, DC
ACS
2020
|
PubMed ID: |
32162917 |
DOI: |
10.1021/acs.jpclett.0c00568 |
Document Type: |
Journal Article |
Research Program: |
Helmholtz Interdisciplinary Doctoral Training in Energy and Climate Research (HITEC) Electrochemical Storage |
Link: |
Get full text Published on 2020-03-12. Available in OpenAccess from 2021-03-12. Published on 2020-03-12. Available in OpenAccess from 2021-03-12. Get full text |
Publikationsportal JuSER |
Please use the identifier: http://hdl.handle.net/2128/25901 in citations.
Lithium titanium oxide Li4Ti5O12 is an intriguing anode material promising particularly long-life batteries, due to its remarkable phase stability during (dis)charging of the cell. However, its usage is limited by its low intrinsic electronic conductivity. Introducing oxygen vacancies can be one method for overcoming this drawback, possibly by altering the charge carrier transport mechanism. We use Hubbard corrected density functional theory to show that polaronic states in combination with a possible hopping mechanism can play a crucial role in the experimentally observed increase in electronic conductivity. To gauge polaronic charge mobility, we compute the relative stabilities of different localization patterns and estimate polaron hopping barrier heights. |