Defect, Diffusion and Dopant Properties of NaNiO 2: Atomistic Simulation Study

Ruwani Kaushalya, Poobalasuntharam Iyngaran, Navaratnarajah Kuganathan and Alexander Chroneos
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Ruwani Kaushalya: Department of Chemistry, University of Jaffna, Sir. Pon Ramanathan Road, Thirunelvely, Jaffna 40000, Srilanka
Poobalasuntharam Iyngaran: Department of Chemistry, University of Jaffna, Sir. Pon Ramanathan Road, Thirunelvely, Jaffna 40000, Srilanka
Navaratnarajah Kuganathan: Department of Materials, Imperial College London, London SW7 2AZ, UK
Alexander Chroneos: Department of Materials, Imperial College London, London SW7 2AZ, UK

Energies, 2019, vol. 12, issue 16, 1-10

Abstract: Sodium nickelate, NaNiO 2 , 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 Co 2+ that increases additional Na, leading to high capacity. The formation of Na vacancies can be facilitated by doping Ti 4+ on the Ni site. The promising isovalent dopant on the Ni site is Ga 3+ .

Keywords: NaNiO 2; defects; Na diffusion; dopants; atomistic simulation (search for similar items in EconPapers)
JEL-codes: Q Q0 Q4 Q40 Q41 Q42 Q43 Q47 Q48 Q49 (search for similar items in EconPapers)
Date: 2019
References: View references in EconPapers View complete reference list from CitEc
Citations: View citations in EconPapers (3)

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