2016
DOI: 10.1039/c6cp06777h
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Na2CoSiO4 as a cathode material for sodium-ion batteries: structure, electrochemistry and diffusion pathways

Abstract: The importance of developing new low-cost and safe cathodes for large-scale sodium batteries has led to recent interest in silicate compounds. A novel cobalt orthosilicate, NaCoSiO, shows promise as a high voltage (3.3 V vs. Na/Na) cathode material for sodium-ion batteries. Here, the synthesis and room temperature electrochemical performance of NaCoSiO have been investigated with the compound found to yield a reversible capacity greater than 100 mA h g at a rate of 5 mA g. Insights into the crystal structures … Show more

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Cited by 76 publications
(67 citation statements)
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“…In the relaxed defect structure, a small amount of distortion is observed in the cation-oxygen bond lengths and bond angles, but overall structure of the lattice was not distorted significantly. This type of defect has been observed experimentally in different class of Li ion cathode battery materials during cycling and theoretically in some as prepared Na ion cathode materials 2325,3035 . The Na Frenkel was found to be the second most favourable defect process.…”
Section: Resultsmentioning
confidence: 56%
See 1 more Smart Citation
“…In the relaxed defect structure, a small amount of distortion is observed in the cation-oxygen bond lengths and bond angles, but overall structure of the lattice was not distorted significantly. This type of defect has been observed experimentally in different class of Li ion cathode battery materials during cycling and theoretically in some as prepared Na ion cathode materials 2325,3035 . The Na Frenkel was found to be the second most favourable defect process.…”
Section: Resultsmentioning
confidence: 56%
“…The interionic interactions are long-range (attractive: Coulombic) and short-range (repulsive: electron-electron repulsion). For the latter we employed well established Buckingham potentials (Table S1, Supplementary Information) 21,23,3741 . The relaxation of the atomic positions and lattice parameters was achieved by employing the Broyden-Fletcher-Goldfarb-Shanno (BFGS) algorithm 42 .…”
Section: Resultsmentioning
confidence: 99%
“…[44][45][46] and Li and Na silicate cathode materials. [47][48][49][50] Interactions between ions in the silicate framework were described using the Born-model framework, with a long-range coulombic term and a shortrange term to model electron-electron repulsions and van der Waals interactions. The inclusion of a three-body term was necessary in order to model the angle-dependent nature of the SiO 4 unit.…”
Section: Methodsmentioning
confidence: 99%
“…The Pedone model 55 was used for the MD simulations, which was employed successfully in recent studies on Na-ion conducting battery materials. 50,56 Three initial congurations were investigated and the results of the three structures were averaged. Simulation runs were carried out using the NVT ensemble and a time step of 2 fs for long runs of 6 ns, at temperatures in the range 300-1500 K. Preequilibrium runs of 4 ps with NVE and NPT ensembles were rst used for stable congurations.…”
mentioning
confidence: 99%
“…[240] Corner-sharing SiO 4 and CoO 4 tethraedra constitute the backbone of the crystalline structure, while sodium ions occupy the tetrahedral empty spaces created consequently. This aspect significantly extends their theoretical capacity to value higher than 250 mAh g −1 .…”
Section: Polyanionic Compoundsmentioning
confidence: 99%