Journal Article

FZJ-2020-01639

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Mobile Small Polarons Qualitatively Explain Conductivity in Lithium Titanium Oxide Battery Electrodes

Kick, M. ; Grosu, C.FZJ* ; Schuderer, M. ; Scheurer, C.FZJ* ; Oberhofer, H. (Corresponding author)

2020
ACS Washington, DC

This record in other databases:      

Please use a persistent id in citations: http://hdl.handle.net/2128/25901  doi:10.1021/acs.jpclett.0c00568

Abstract: 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.

---

Contributing Institute(s):

1. Grundlagen der Elektrochemie (IEK-9)

Research Program(s):

1. 131 - Electrochemical Storage (POF3-131) (POF3-131)
2. HITEC - Helmholtz Interdisciplinary Doctoral Training in Energy and Climate Research (HITEC) (HITEC-20170406) (HITEC-20170406)

Appears in the scientific report 2020

---

Database coverage:
; ; Clarivate Analytics Master Journal List ; Current Contents - Physical, Chemical and Earth Sciences ; IF >= 5 ; JCR ; NCBI Molecular Biology Database ; SCOPUS ; Science Citation Index ; Science Citation Index Expanded ; Web of Science Core Collection

---