Abstract
Lithium manganite, Li 2 MnO 3 , is an attractive cathode material for rechargeable lithium ion batteries due to its large capacity, low cost and low toxicity. We employed well-established atomistic simulation techniques to examine defect processes, favourable dopants on the Mn site and lithium ion diffusion pathways in Li 2 MnO 3 . The Li Frenkel, which is necessary for the formation of Li vacancies in vacancy-assisted Li ion diffusion, is calculated to be the most favourable intrinsic defect (1.21 eV/defect). The cation intermixing is calculated to be the second most favourable defect process. High lithium ionic conductivity with a low activation energy of 0.44 eV indicates that a Li ion can be extracted easily in this material. To increase the capacity, trivalent dopants (Al 3+ , Co 3+ , Ga 3+ , Sc 3+ , In 3+ , Y 3+ , Gd 3+ and La 3+ ) were considered to create extra Li in Li 2 MnO 3 . The present calculations show that Al 3+ is an ideal dopant for this strategy and that this is in agreement with the experiential study of Al-doped Li 2 MnO 3 . The favourable isovalent dopants are found to be the Si 4+ and the Ge 4+ on the Mn site.
| Original language | English |
|---|---|
| Article number | 1329 |
| Number of pages | 11 |
| Journal | Energies |
| Volume | 12 |
| Issue number | 7 |
| DOIs | |
| Publication status | Published - 7 Apr 2019 |
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Bibliographical note
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited (CC BY 4.0).Keywords
- Defects
- Dopants
- Li diffusion
- Li MnO
ASJC Scopus subject areas
- Renewable Energy, Sustainability and the Environment
- Energy Engineering and Power Technology
- Energy (miscellaneous)
- Control and Optimization
- Electrical and Electronic Engineering
Cite this
Defect process, dopant behaviour and Li ion mobility in the Li 2 MnO 3 cathode material. / Kuganathan, Navaratnarajah; Sgourou, Efstratia N.; Panayiotatos, Yerassimos; Chroneos, Alexander.
In: Energies, Vol. 12, No. 7, 1329, 07.04.2019.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Defect process, dopant behaviour and Li ion mobility in the Li 2 MnO 3 cathode material
AU - Kuganathan, Navaratnarajah
AU - Sgourou, Efstratia N.
AU - Panayiotatos, Yerassimos
AU - Chroneos, Alexander
N1 - This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited (CC BY 4.0).
PY - 2019/4/7
Y1 - 2019/4/7
N2 - Lithium manganite, Li 2 MnO 3 , is an attractive cathode material for rechargeable lithium ion batteries due to its large capacity, low cost and low toxicity. We employed well-established atomistic simulation techniques to examine defect processes, favourable dopants on the Mn site and lithium ion diffusion pathways in Li 2 MnO 3 . The Li Frenkel, which is necessary for the formation of Li vacancies in vacancy-assisted Li ion diffusion, is calculated to be the most favourable intrinsic defect (1.21 eV/defect). The cation intermixing is calculated to be the second most favourable defect process. High lithium ionic conductivity with a low activation energy of 0.44 eV indicates that a Li ion can be extracted easily in this material. To increase the capacity, trivalent dopants (Al 3+ , Co 3+ , Ga 3+ , Sc 3+ , In 3+ , Y 3+ , Gd 3+ and La 3+ ) were considered to create extra Li in Li 2 MnO 3 . The present calculations show that Al 3+ is an ideal dopant for this strategy and that this is in agreement with the experiential study of Al-doped Li 2 MnO 3 . The favourable isovalent dopants are found to be the Si 4+ and the Ge 4+ on the Mn site.
AB - Lithium manganite, Li 2 MnO 3 , is an attractive cathode material for rechargeable lithium ion batteries due to its large capacity, low cost and low toxicity. We employed well-established atomistic simulation techniques to examine defect processes, favourable dopants on the Mn site and lithium ion diffusion pathways in Li 2 MnO 3 . The Li Frenkel, which is necessary for the formation of Li vacancies in vacancy-assisted Li ion diffusion, is calculated to be the most favourable intrinsic defect (1.21 eV/defect). The cation intermixing is calculated to be the second most favourable defect process. High lithium ionic conductivity with a low activation energy of 0.44 eV indicates that a Li ion can be extracted easily in this material. To increase the capacity, trivalent dopants (Al 3+ , Co 3+ , Ga 3+ , Sc 3+ , In 3+ , Y 3+ , Gd 3+ and La 3+ ) were considered to create extra Li in Li 2 MnO 3 . The present calculations show that Al 3+ is an ideal dopant for this strategy and that this is in agreement with the experiential study of Al-doped Li 2 MnO 3 . The favourable isovalent dopants are found to be the Si 4+ and the Ge 4+ on the Mn site.
KW - Defects
KW - Dopants
KW - Li diffusion
KW - Li MnO
UR - http://www.scopus.com/inward/record.url?scp=85065480185&partnerID=8YFLogxK
U2 - 10.3390/en12071329
DO - 10.3390/en12071329
M3 - Article
VL - 12
JO - Energies
JF - Energies
SN - 1996-1073
IS - 7
M1 - 1329
ER -