Combined Experimental and Computational Studies of a Na2 Ni1-x Cux Fe(CN)6 Cathode with Tunable Potential for Aqueous Rechargeable Sodium-Ion Batteries.

Tai-Feng Hung, Hung-Lung Chou, Yu-Wen Yeh, Wen-Sheng Chang, Chang-Chung Yang

Index: Chemistry 21 , 15686-91, (2015)

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Abstract

Herein, potential-tunable Na2 Ni1-x Cux Fe(CN)6 nanoparticles with three-dimensional frameworks and large interstitial spaces were synthesized as alternative cathode materials for aqueous sodium-ion batteries by controlling the molar ratio of Ni(II) to Cu(II) at ambient temperature. The influence of the value of x on the crystalline structure, lattice parameters, electrochemical properties, and charge transfer of the resultant compound was explored by using powder X-ray diffractometry, density functional theory, cyclic voltammetry, galvanostatic charge-discharge techniques, and Bader charge analysis. Of the various formulations investigated, that with x=0.25 delivered the highest reversible capacity, superior rate capability, and outstanding cycling performance. These attributes are ascribed to its unique face-centered cubic structure for facile sodium-ion insertion/extraction and the strong interactions between Cu and N atoms, which promote structural stability. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.