Details
| Original language | English |
|---|---|
| Pages (from-to) | 5-10 |
| Number of pages | 6 |
| Journal | Journal of Physical Chemistry C |
| Volume | 120 |
| Issue number | 1 |
| Early online date | 23 Dec 2015 |
| Publication status | Published - 14 Jan 2016 |
Abstract
Ramsdellite Li2Ti3O7, which is an interesting material both for lithium ion batteries and fundamental lithium diffusion studies, has been discussed as a possible one-dimensional Li-ion conductor in the literature. In order to shed light on the question of dimensionality of Li diffusion, a theoretical investigation has been performed at periodic density-functional theory level. The cation distribution and Li diffusion are investigated theoretically. Migration pathways along the crystallographic b direction and in the ac plane are compared. The calculated activation energies for both directions are similar. However, the potential energy landscape for Li migration within the ac plane is highly nonsymmetric with large energy differences between initial and final structures. This makes long-range migration in the ac plane kinetically less favorable than along the b direction.
ASJC Scopus subject areas
- Materials Science(all)
- Electronic, Optical and Magnetic Materials
- Energy(all)
- General Energy
- Chemistry(all)
- Physical and Theoretical Chemistry
- Materials Science(all)
- Surfaces, Coatings and Films
Sustainable Development Goals
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In: Journal of Physical Chemistry C, Vol. 120, No. 1, 14.01.2016, p. 5-10.
Research output: Contribution to journal › Article › Research › peer review
}
TY - JOUR
T1 - Structural Analysis and Li Migration Pathways in Ramsdellite Li2Ti3O7
T2 - A Theoretical Study
AU - Islam, Mazharul M.
AU - Heitjans, Paul
AU - Bredow, Thomas
N1 - Funding Information: We are grateful to the Deutsche Forschungsgemeinschaft (DFG) for the postdoctorate (to M.M.I.) funding within the DFG-Forschergruppe FOR1277 molife "Mobilität von Li-Ionen in Festkörpern" project.
PY - 2016/1/14
Y1 - 2016/1/14
N2 - Ramsdellite Li2Ti3O7, which is an interesting material both for lithium ion batteries and fundamental lithium diffusion studies, has been discussed as a possible one-dimensional Li-ion conductor in the literature. In order to shed light on the question of dimensionality of Li diffusion, a theoretical investigation has been performed at periodic density-functional theory level. The cation distribution and Li diffusion are investigated theoretically. Migration pathways along the crystallographic b direction and in the ac plane are compared. The calculated activation energies for both directions are similar. However, the potential energy landscape for Li migration within the ac plane is highly nonsymmetric with large energy differences between initial and final structures. This makes long-range migration in the ac plane kinetically less favorable than along the b direction.
AB - Ramsdellite Li2Ti3O7, which is an interesting material both for lithium ion batteries and fundamental lithium diffusion studies, has been discussed as a possible one-dimensional Li-ion conductor in the literature. In order to shed light on the question of dimensionality of Li diffusion, a theoretical investigation has been performed at periodic density-functional theory level. The cation distribution and Li diffusion are investigated theoretically. Migration pathways along the crystallographic b direction and in the ac plane are compared. The calculated activation energies for both directions are similar. However, the potential energy landscape for Li migration within the ac plane is highly nonsymmetric with large energy differences between initial and final structures. This makes long-range migration in the ac plane kinetically less favorable than along the b direction.
UR - http://www.scopus.com/inward/record.url?scp=84954452377&partnerID=8YFLogxK
U2 - 10.1021/acs.jpcc.5b07942
DO - 10.1021/acs.jpcc.5b07942
M3 - Article
AN - SCOPUS:84954452377
VL - 120
SP - 5
EP - 10
JO - Journal of Physical Chemistry C
JF - Journal of Physical Chemistry C
SN - 1932-7447
IS - 1
ER -