中文摘要：

量化学计算被用来估计 25 个器官的阳离子的减小潜力和 11 个阴离子的氧化潜力。这个信息被用来为活跃金属的电极淀积作为绿电解质为离子的液体的准备选择有希望的阳离子和阴离子。合理线性关联在之间最低没有住分子轨道(LUMO ) 精力和阳离子的减小潜力，和在氧化潜力之间的线性关系并且最高占据了分子轨道(人) 阴离子的精力被获得。为被获得的阳离子和阴离子的电气化学的稳定性的订单与试验性的大小同意很好。有为活跃金属的电极淀积的足够地宽的电气化学的窗户的合适的离子的液体被建议是[ Emim ] NTf2 ，[ Bmim ] NTf2 ，[ Bmim ] BF4 ，[ Bmim ] PF6 ，[ Bmim ] CTf3 ，[ Emim ] BF4 ，[ Emim ] PF6 ，[ Emim ] CTf3 ……

英文摘要：

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.