| 用Cluster-Continuum模型计算水溶液中VO2+/VO2+电对溶剂化自由能 |
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| 引用本文： | 赵成明,谢晓峰. 用Cluster-Continuum模型计算水溶液中VO2+/VO2+电对溶剂化自由能[J]. 化工学报, 2012, 0(Z2): 132-135. DOI: 10.3969/j.issn.0438-1157.2012.z2.024 |
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| 作者姓名： | 赵成明 谢晓峰 |
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| 作者单位： | 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 |
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| 基金项目： | 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)~~ |
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| 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。
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| 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 |
| 收稿时间： | 2012-09-23 |
| 修稿时间： | 2012-10-08 |
Calculation of solvation free energies of VO2+/VO2+ ions in aqueous solution by using Cluster-Continuum model |
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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]. Journal of Chemical Industry and Engineering(China), 2012, 0(Z2): 132-135. DOI: 10.3969/j.issn.0438-1157.2012.z2.024 |
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| Authors: | ZHAO Chengming XIE Xiaofeng |
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| Affiliation: | Laboratory for New Energy and Chemical Engineering of Materials, Institute of Nuclear and New Energy Technology, Tsinghua University, Beijing 100084, China |
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| 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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| Keywords: | DFT solvation electrode potential Cluster-Continuum model vanadium redox flow battery |
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