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Defect, Diffusion and Dopant Properties of NaNiO2: Atomistic Simulation Study

1
Department of Chemistry, University of Jaffna, Sir. Pon Ramanathan Road, Thirunelvely, Jaffna 40000, Srilanka
2
Department of Materials, Imperial College London, London SW7 2AZ, UK
3
Faculty of Engineering, Environment and Computing, Coventry University, Priory Street, Coventry CV1 5FB, UK
*
Author to whom correspondence should be addressed.
Energies 2019, 12(16), 3094; https://doi.org/10.3390/en12163094
Received: 23 June 2019 / Revised: 29 July 2019 / Accepted: 8 August 2019 / Published: 12 August 2019
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Abstract

Sodium nickelate, NaNiO2, is a candidate cathode material for sodium ion batteries due to its high volumetric and gravimetric energy density. The use of atomistic simulation techniques allows the examination of the defect energetics, Na-ion diffusion and dopant properties within the crystal. Here, we show that the lowest energy intrinsic defect process is the Na-Ni anti-site. The Na Frenkel, which introduces Na vacancies in the lattice, is found to be the second most favourable defect process and this process is higher in energy only by 0.16 eV than the anti-site defect. Favourable Na-ion diffusion barrier of 0.67 eV in the ab plane indicates that the Na-ion diffusion in this material is relatively fast. Favourable divalent dopant on the Ni site is Co2+ that increases additional Na, leading to high capacity. The formation of Na vacancies can be facilitated by doping Ti4+ on the Ni site. The promising isovalent dopant on the Ni site is Ga3+. View Full-Text
Keywords:  NaNiO2; defects; Na diffusion; dopants; atomistic simulation  NaNiO2; defects; Na diffusion; dopants; atomistic simulation
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Kaushalya, R.; Iyngaran, P.; Kuganathan, N.; Chroneos, A. Defect, Diffusion and Dopant Properties of NaNiO2: Atomistic Simulation Study. Energies 2019, 12, 3094.

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