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On the First Principles Calculation of Redox Potential in Molten LiCl-KCl Eutectic Based on Adiabatic Substitution
文献类型:期刊论文
作者:Song, Jia[1]  Li, Xuejiao[2]  Zhang, Yu[3]  Shi, Shuping[4]  Yan, Liuming[5]  Jiang, Tao[6]  Peng, Shuming[7]  
机构:[1]Shanghai Univ, Dept Chem, Shanghai 20044, Peoples R China.;
[2]Shanghai Univ, Dept Phys, Shanghai 20044, Peoples R China.;
[3]Shanghai Univ, Dept Chem, Shanghai 20044, Peoples R China.;
[4]Shanghai Univ, Dept Chem, Shanghai 20044, Peoples R China.;
[5]Shanghai Univ, Dept Chem, Shanghai 20044, Peoples R China.;
[6]China Acad Engn Phys, Inst Nucl Phys & Chem, Mianyang 621900, Peoples R China.;
[7]China Acad Engn Phys, Inst Nucl Phys & Chem, Mianyang 621900, Peoples R China.;
通讯作者:Yan, LM (reprint author), Shanghai Univ, Dept Chem, Shanghai 20044, Peoples R China.; Jiang, T (reprint author), China Acad Engn Phys, Inst Nucl Phys & Chem, Mianyang 621900, Peoples R China.
年:2017
期刊名称:JOURNAL OF THE ELECTROCHEMICAL SOCIETY
卷:64
期:12
页码范围:II846-II853
增刊:正刊
所属部门:理学院
语言:外文
ISSN:0013-4651
人气指数:5
浏览次数:5
基金:National Natural Science Foundation of China [21573143, 21376147]; NSAF [U1630102]
摘要:
A first principles approach based on adiabatic substitution is proposed to evaluate the redox potentials of a series of solute cations Mm+ (Cu+, Au+, Tl+, Nd2+, Sc3+, Y3+, Ce3+, Pr3+, Nd3+, Gd3+, Tb3+, U3+, Pu3+, Np3+ and Am3+) in molten LiCl-KCl eutectic solvent at 723 K. A thermodynamic cycle is designed by adiabatic substitution of cation and neutral atom in molten salt with reference cation and reference neutral atom (Ag+ and Ag-0 for monovalent cations, Ni2+ and Ni-0 for divalent cation, an ...More
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