Theoretical Gibbs free energy study on UO2(H2O)n2+ and its hydrolysis products

被引：76

作者：

Tsushima, S ^{[1
]}

Yang, TX ^{[1
]}

Suzuki, A ^{[1
]}

机构：

[1] Univ Tokyo, Sch Engn, Dept Quantum Engn & Syst Sci, Bunkyo Ku, Tokyo 1138656, Japan

来源：

CHEMICAL PHYSICS LETTERS | 2001年 / 334卷 / 4-6期

关键词：

D O I：

10.1016/S0009-2614(00)01470-6

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Hydration of uranyl ion (UO22+) in aqueous system was investigated using hybrid density functional theory B3LYP method. Gibbs free energies and solvation energies for different UO2(H2O)(n)(2+) (n=4, 5, and 6) (including the first and the second solvation shell) clusters were calculated. Polarized continuum model (PCM) was used to calculate the solvation energy. The results show that the hydration number of UO22+ in liquid phase is 5. The hydrolysis reactions of UO2(H2O)(5)(2+) were investigated. The temperature and pressure effects on the reaction energies were studied. It was found that temperature and pressure significantly changed the equilibrium constants of hydrolysis reactions. (C) 2001 Elsevier Science B.V. All rights reserved.

引用

页码：365 / 373

页数：9

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