Quantum chemical aided molecular design of ionic liquids as green electrolytes for electrodeposition of active metals

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 EmimNTf2,BmimNTf2,BmimBF4,BmimPF6,BmimCTf3,EmimBF4,EmimPF6,EmimCTf3.

关键词： ionic liquid quantum chemical calculation green electrolyte electrodeposition active metals molecular design electrochemical stability electrochemical window

作者: TIAN Guo-cai ZHOU Xue-jiao LI Jian HUA Yi-xin

作者单位: Faculty of Materials and Metallurgical Engineering,Kunming University of Science and Technology,Kunming 650093,China

会议类型: 国际会议

会议名称: 2009 Frontier Symposium of China Postductors on Materrials Science(2009年中国博士后材料科学前言论坛)

会议地点: 长沙

会议语种:英文

页码: 1639-1644

在线出版日期: 2009-11-22（万方平台首次上网日期，不代表论文的发表时间）