Mg6MnO8 as a magnesium-ion battery material: defects, dopants and Mg- ion transport
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Published version
Author(s)
Kuganathan, Navaratnarajah
Gkanas, Evangelos
Chroneos, Alexander
Type
Journal Article
Abstract
Rechargeable magnesium ion batteries have recently received considerable attention as an alternative to Li- or Na- ion batteries. Understanding defects and ion transport is a key step in designing high performance electrode materials for Mg-ion batteries. Here we present a classical potential based atomistic simulation study of defects, dopants and Mg-ion transport in Mg6MnO8. The formation of Mg-Mn anti-site defect cluster is calculated to be the lowest energy process (1.73 eV/defect). The Mg Frenkel is calculated to be the second most favourable intrinsic defect and its formation energy is 2.84 eV/defect. Three-dimensional long range Mg-ion migration path with overall activation energy of 0.82 eV is observed suggesting that the diffusion of Mg-ions in this material is moderate. Substitutional doping of Ga on the Mn site can increase the capacity of this material in the form of Mg interstitials. The most energetically favourable isovalent dopant for Mg is found to be Fe. Interestingly, Si and Ge exhibit exoergic solution enthalpy for doping on the Mn site requiring experimental verification.
Date Issued
2019-08-21
Date Acceptance
2019-08-19
Citation
Energies, 2019, 12 (17)
ISSN
1996-1073
Publisher
MDPI AG
Journal / Book Title
Energies
Volume
12
Issue
17
Copyright Statement
© 2019 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access
article distributed under the terms and conditions of the Creative Commons Attribution
(CC BY) license (http://creativecommons.org/licenses/by/4.0/).
article distributed under the terms and conditions of the Creative Commons Attribution
(CC BY) license (http://creativecommons.org/licenses/by/4.0/).
Subjects
Science & Technology
Technology
Energy & Fuels
Mg6MnO8
defects
Mg-ion diffusion
dopants
ELECTROCHEMICAL INTERCALATION
LITHIUM DIFFUSION
CATHODE MATERIALS
CRYSTAL-STRUCTURE
METAL-OXIDES
INSERTION
MECHANISM
PROGRAM
SYSTEMS
09 Engineering
02 Physical Sciences
Publication Status
Published
Article Number
3213
Date Publish Online
2019-08-21