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铁道科学与工程学报

JOURNAL OF RAILWAY SCIENCE AND ENGINEERING

Vol. 19    No. 6    December 2009

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Quantum chemical aided molecular design of ionic liquids as
 green electrolytes for electrodeposition of active metals
TIAN Guo-cai(田国才), ZHOU Xue-jiao(周雪娇), LI Jian(李 坚), HUA Yi-xin(华一新)

Faculty of Materials and Metallurgical Engineering, Kunming University of Science and Technology,
Kunming 650093, China

Abstract:Quantum chemical calculation was used to estimate the reduction potentials of 25 organic cations and the oxidation potentials of 11 anions. This information was used to select promising cations and anions for the preparation of ionic liquids as green electrolytes for electrodeposition of active metals. The reasonable linear correlations between the lowest unoccupied molecular orbital (LUMO) energies and the reduction potentials of cations, and the linear relationships between the oxidation potentials and the highest occupied molecular orbital (HOMO) energies of anions were obtained. The orders of electrochemical stability for cations and anions being obtained agree well with the experimental measurements. The suitable ionic liquids with sufficiently wide electrochemical windows for electrodeposition of active metals are suggested to be [Emim]NTf2, [Bmim]NTf2, [Bmim]BF4, [Bmim]PF6, [Bmim]CTf3, [Emim]BF4, [Emim]PF6, [Emim]CTf3..

 

Key words: ionic liquid; quantum chemical calculation; green electrolyte; electrodeposition; active metals; molecular design; electrochemical stability; electrochemical window

ISSN 1672-7029
CN 43-1423/U

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