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We experimentally and computationally investigated the Ca substitution effect on the electrochemical performance of P3-NaxCoO2. The cycle performance of Ca-substituted NaxCa0.04CoO2 was effectively improved due to its better crystallinity retention after charging. Our DFT calculations suggested that the presence of Ca2+ ions in Na sites kinetically mitigates phase transition.

An experimental and first-principle investigation of the Ca-substitution effect on P3-type layered NaxCoO2

An experimental and first-principle investigation of the Ca-substitution effect on P3-type layered Na_xCoO₂