Defect process, dopant behaviour and Li ion mobility in the Li                                                 2                                                 MnO                                                 3                                                  cathode material

Navaratnarajah Kuganathan; Efstratia N. Sgourou; Yerassimos Panayiotatos; Alexander Chroneos

doi:10.3390/en12071329

Defect process, dopant behaviour and Li ion mobility in the Li ₂ MnO ₃ cathode material

Navaratnarajah Kuganathan, Efstratia N. Sgourou, Yerassimos Panayiotatos, Alexander Chroneos

Faculty of Engineering, Environment & Computing

Research output: Contribution to journal › Article › peer-review

9 Citations (Scopus)

11 Downloads (Pure)

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	https://doi.org/10.3390/en12071329
Publication status	Published - 7 Apr 2019

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

Access to Document

10.3390/en12071329Licence: CC BY

PublishedFinal published version, 3.12 MBLicence: CC BY

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Cite this

Kuganathan, N., Sgourou, E. N., Panayiotatos, Y., & Chroneos, A. (2019). Defect process, dopant behaviour and Li ion mobility in the Li ₂ MnO ₃ cathode material. Energies, 12(7), [1329]. https://doi.org/10.3390/en12071329

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 › peer-review

Kuganathan, N, Sgourou, EN, Panayiotatos, Y & Chroneos, A 2019, 'Defect process, dopant behaviour and Li ion mobility in the Li ₂ MnO ₃ cathode material', Energies, vol. 12, no. 7, 1329. https://doi.org/10.3390/en12071329

Kuganathan N, Sgourou EN, Panayiotatos Y, Chroneos A. Defect process, dopant behaviour and Li ion mobility in the Li ₂ MnO ₃ cathode material. Energies. 2019 Apr 7;12(7). 1329. https://doi.org/10.3390/en12071329

Kuganathan, Navaratnarajah ; Sgourou, Efstratia N. ; Panayiotatos, Yerassimos ; Chroneos, Alexander. / Defect process, dopant behaviour and Li ion mobility in the Li ₂ MnO ₃ cathode material. In: Energies. 2019 ; Vol. 12, No. 7.

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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. ",

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