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Defects, Dopants and Sodium Mobility in Na2MnSiO4.


ABSTRACT: Sodium manganese orthosilicate, Na2MnSiO4, is a promising positive electrode material in rechargeable sodium ion batteries. Atomistic scale simulations are used to study the defects, doping behaviour and sodium migration paths in Na2MnSiO4. The most favourable intrinsic defect type is the cation anti-site (0.44?eV/defect), in which, Na and Mn exchange their positions. The second most favourable defect energy process is found to be the Na Frenkel (1.60?eV/defect) indicating that Na diffusion is assisted by the formation of Na vacancies via the vacancy mechanism. Long range sodium paths via vacancy mechanism were constructed and it is confirmed that the lowest activation energy (0.81?eV) migration path is three dimensional with zig-zag pattern. Subvalent doping by Al on the Si site is energetically favourable suggesting that this defect engineering stratergy to increase the Na content in Na2MnSiO4 warrants experimental verification.

SUBMITTER: Kuganathan N 

PROVIDER: S-EPMC6168608 | biostudies-literature | 2018 Oct

REPOSITORIES: biostudies-literature

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Defects, Dopants and Sodium Mobility in Na<sub>2</sub>MnSiO<sub>4</sub>.

Kuganathan Navaratnarajah N   Chroneos Alexander A  

Scientific reports 20181002 1


Sodium manganese orthosilicate, Na<sub>2</sub>MnSiO<sub>4</sub>, is a promising positive electrode material in rechargeable sodium ion batteries. Atomistic scale simulations are used to study the defects, doping behaviour and sodium migration paths in Na<sub>2</sub>MnSiO<sub>4</sub>. The most favourable intrinsic defect type is the cation anti-site (0.44 eV/defect), in which, Na and Mn exchange their positions. The second most favourable defect energy process is found to be the Na Frenkel (1.60   ...[more]

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