期刊论文

中文

广州化学

1009-220X

2019

44

1

23-29

10.16560/j.cnki.gzhx.20190110

本校为第一机构

使用密度泛函理论计算,结合表面定量分子静电势分析,对全钒液流电池电解液中四价钒离子的水合离子形成过程进行了研究。结果表明结合5个水分子后形成的[VO（H2O）5]2+结构,表面静电势极大值点仅出现在水分子的H原子附近,说明[VO（H2O）5]2+结构即为四价钒离子的水合离子单壳层结构,与实验结果很好的吻合。所采用的理论计算方法有望应用于全钒液流电池电解液中其他价态钒离子组分的研究。

The formation process of tetravalent vanadium ions in electrolyte of all vanadium flow battery was studied by density functional theory calculation and surface quantitative molecular electrostatic potential analysis.The results show that the maximum of surface electrostatic potential appears only near H atom of water molecule,which indicates that the structure of[VO(H2O)5]2+is a single shell structure of tetravalent vanadium ions,which is in good agreement with the experimental results.The method used in this paper is expected to be applied to the study of ionic co...