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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
赵成明(1987-),男,硕士研究生.
网络首发:2012-12-28,
纸质出版:2012-12-28
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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,(S2):132-135. DOI: 10.3969/j.issn.0438-1157.2012.z2.024.
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.
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,(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:
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。
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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