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Combined Experimental and Computational Studies of a Na 2 Ni 1− x Cu x Fe(CN) 6 Cathode with Tunable Potential for Aqueous Rechargeable Sodium‐Ion Batteries
Author(s) -
Hung TaiFeng,
Chou HungLung,
Yeh YuWen,
Chang WenSheng,
Yang ChangChung
Publication year - 2015
Publication title -
chemistry – a european journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/chem.201501485
Subject(s) - electrochemistry , cyclic voltammetry , cathode , materials science , ion , density functional theory , aqueous solution , lattice constant , lattice (music) , analytical chemistry (journal) , inorganic chemistry , chemistry , electrode , computational chemistry , diffraction , physics , organic chemistry , acoustics , optics , chromatography
Herein, potential‐tunable Na 2 Ni 1− x Cu x 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.