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

ZHAO Chengming; XIE Xiaofeng

doi:10.3969/j.issn.0438-1157.2012.z2.024

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

更新时间：2025-12-10

- Calculation of solvation free energies of VO₂⁺/VO²⁺ ions in aqueous solution by using Cluster-Continuum model
- CIESC Journal Issue S2, Pages: 132-135(2012)
- 作者机构：
  
  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
- 作者简介：
- 基金信息：
- DOI：10.3969/j.issn.0438-1157.2012.z2.024
  CLC： M911.48
- Online First：28 December 2012，
  
  Published：28 December 2012
- 稿件说明：
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ZHAO Chengming, XIE Xiaofeng. Calculation of solvation free energies of VO₂⁺/VO²⁺ ions in aqueous solution by using Cluster-Continuum model[J]. CIESC Journal, 2012, (S2): 132-135. DOI: 10.3969/j.issn.0438-1157.2012.z2.024.
DOI：

ZHAO Chengming, XIE Xiaofeng. Calculation of solvation free energies of VO₂⁺/VO²⁺ ions in aqueous solution by using Cluster-Continuum model[J]. CIESC Journal, 2012, (S2): 132-135. DOI: 10.3969/j.issn.0438-1157.2012.z2.024. DOI：

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。

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.

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