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

Research output: Contribution to journalArticle

7 Citations (Scopus)
6 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 languageEnglish
Article number1329
Number of pages11
JournalEnergies
Volume12
Issue number7
DOIs
Publication statusPublished - 7 Apr 2019

Fingerprint

Cathodes
Defects
Doping (additives)
Lithium
Vacancy
Ions
Vacancies
Lithium-ion Battery
Atomistic Simulation
Activation Energy
Ionic conductivity
Toxicity
Conductivity
Pathway
Activation energy
Positive ions
Necessary
Costs

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 journalArticle

@article{8122ad37fe544e9da308eba9ec8ec5d9,
title = "Defect process, dopant behaviour and Li ion mobility in the Li 2 MnO 3 cathode material",
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.",
keywords = "Defects, Dopants, Li diffusion, Li MnO",
author = "Navaratnarajah Kuganathan and Sgourou, {Efstratia N.} and Yerassimos Panayiotatos and Alexander Chroneos",
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).",
year = "2019",
month = "4",
day = "7",
doi = "10.3390/en12071329",
language = "English",
volume = "12",
journal = "Energies",
issn = "1996-1073",
publisher = "MDPI",
number = "7",

}

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 -