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

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

CIESC Journal ›› 2012, Vol. 63 ›› Issue (S2): 132-135.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

ZHAO Chengming, XIE Xiaofeng

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).

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

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

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)。

Abstract

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

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

CLC Number:

TM911.48

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, 63(S2): 132-135.

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, 63(S2): 132-135.

References 12

[1]	Wang Wenpin(王文嫔),Wang Jinhai(王金海),Wang Shubo(王树博),et al.Properties of conductive bipolar plate for all-vanadium redox flow battery[J].CIESC Journal(化工学报),2011,62(S1):203-207
[2]	Yang Chun(杨春),Wang Jinhai(王金海),Xie Xiaofeng(谢晓峰),et al.AC impedance of influence of glycerin on all vanadium redox flow battery anodic electrolyte[J].CIESC Journal(化工学报),2011,62(S1):163-167
[3]	Lü Qin(吕勤),Liu Cui(刘翠),Gong Lidong(宫利东),et al.Studies of the hydration structures of manganous(Ⅱ)via the quantum chemistry and ABEEM/MM models[J]. Chinese Sci. Bull.(Chinese Ver),2011,56(19):1530-1538
[4]	Cao Zhiji(曹志霁),Wang Chaojie(王朝杰),Tan Kai(谭凯),et al.Calculations of solvation free energies of NH-2,NH3 and NH+4 by using the discrete-continuum model[J]. Chemical Journal of Chinese Universities,2004,25(1):116-119
[5]	Pliego J R,Riveros J M.The Cluster-Continuum model for the calculation of the solvation free energy of ionic species[J].The Journal of Physical Chemistry A,2001,105(30):7241-7247
[6]	Hay P J,Wadt W R.Ab initio effective core potentials for molecular calculations.Potentials for K to Au including the outermost core orbitals[J].The Journal of Chemical Physics,1985,82(1):299-310
[7]	Frisch M J,Trucks G W,Schlegel H B,et al.Gaussian[M].Wallingford CT:Gaussian Inc.,2009
[8]	Trasatti S.The absolute electrode potential:an explanatory note[J].Pure and Applied Chemistry,1986,58(7):955-966
[9]	Jang Y H,Sowers L C,agin T,et al.First principles calculation of pKa values for 5-substituted uracils[J].The Journal of Physical Chemistry A,2000,105(1):274-280
[10]	Vijayakumar M,Burton S D,Huang C,et al.Nuclear magnetic resonance studies on vanadium(Ⅳ)electrolyte solutions for vanadium redox flow battery[J].Journal of Power Sources,2010(195):7709-7717
[11]	Vijayakumar M,Li L,Graff G,et al.Towards unders-tanding the poor thermal stability of V5+ electrolyte solution in vanadium redox flow batteries[J].Journal of Power Sources,2011(196):3669-3672
[12]	Grant C V,Cope W,Ball J A,et al.Electronic structure of the aqueous vanadyl ion probed by 9 and 24 GHz EPR and pulsed ENDOR spectroscopies and density functional theory calculations[J].Journal of Physical Chemistry B,1999,103:10627-10631

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

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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