化工学报 ›› 2012, Vol. 63 ›› Issue (S2): 132-135.DOI: 10.3969/j.issn.0438-1157.2012.z2.024

• 表面与界面工程 • 上一篇    下一篇

用Cluster-Continuum模型计算水溶液中VO2+/VO2+电对溶剂化自由能

赵成明, 谢晓峰   

  1. 清华大学核能与新能源技术研究院, 新型能源及材料化工研究室, 北京 100084
  • 收稿日期:2012-09-23 修回日期:2012-10-08 出版日期:2012-12-28 发布日期:2012-12-28
  • 通讯作者: 谢晓峰
  • 作者简介:赵成明(1987-),男,硕士研究生。
  • 基金资助:

    国家自然科学基金项目(21176140);国家高技术研究发展计划项目(2012AA051201);清华大学自主科研计划项目(20101082063)。

Calculation of solvation free energies of VO2+/VO2+ ions in aqueous solution by using Cluster-Continuum model

ZHAO Chengming, XIE Xiaofeng   

  1. Laboratory for New Energy and Chemical Engineering of Materials, Institute of Nuclear and New Energy Technology, Tsinghua University, Beijing 100084, China
  • Received:2012-09-23 Revised:2012-10-08 Online:2012-12-28 Published:2012-12-28
  • Supported by:

    supported by the National Natural Science Foundation of China(21176140).

摘要: 利用Cluster-Continuum模型,通过B3LYP方法计算出VO2+/VO2+电对的第一溶剂化层的水分子数分别为3和5个,并得到了水溶液中VO2+、VO2+离子的溶剂化自由能。利用此计算数值并通过热力学计算推算出VO2+/VO2+电对的标准反应电势为1.29 V,与理论值相差不大。这表明利用Cluster-Continuum模型可以较为准确地描述VO2+、VO2+离子的溶剂化作用。

关键词: 密度泛函, 溶剂化, 电极电势, Cluster-Continuum模型, 全钒氧化还原液流电池

Abstract: The Cluster-Continuum model was employed to calculate the solvation free energy of VO2+,VO2+ ions in aqueous solution.The number of water molecules on the first solvation shell of VO2+,VO2+ ions was predicted to be 3 and 5 respectively with density functional theory (DFT) at B3LYP level.With the calculated values,the standard electrode potential of VO2+/VO2+ was computed to be 1.29 V,which was close to the theoretical value.The results showed that the Cluster-Continuum model was capable to simulate the solvation effects of VO2+,VO2+ ions.

Key words: DFT, solvation, electrode potential, Cluster-Continuum model, vanadium redox flow battery

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