全钒液流电池中四价钒单壳层水合离子[VO(H_2O)_5]^(2+)形成过程的理论研究  

Theoretical Study on the Formation of Tetravalent Vanadium Hydrate Ion [VO(H_2O)_5]^(2+) in All-Vanadium Liquid Flow Batteries

作　　者：张凯[1] 胡永清 王志安 刘俊杰[1] 邹亚 吴雄伟[1,3,2] ZHANG Kai;HU Yong-qing;WANG Zhi-an;LIU Jun-jie;ZOU Ya;WU Xiong-wei(College of Science,Hunan Agricultural University,Changsha 410128,China;College of Engineering,Hunan Agricultural University,Changsha 410128,China;School of Chemistry and Chemical Engineering,Central South University,Changsha 410083,China;Hunan Province Yinfeng New Energy Co.Ltd,Changsha 410008,China)

机构地区：[1]湖南农业大学理学院,湖南长沙410128 [2]湖南省银峰新能源有限公司,湖南长沙410000 [3]中南大学化学化工学院,湖南长沙410083 [4]湖南农业大学工学院,湖南长沙410128

出　　处：《广州化学》2019年第1期23-29,共7页Guangzhou Chemistry

摘　　要：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(H_2O)_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(H_2O)_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 components in electrolyte or other systems of all vanadium flow battery.

关 键 词：密度泛函理论 全钒液流电池 四价钒离子 

分 类 号：O641[理学—物理化学]