| 水合/水解对Cd(Ⅱ)活性影响的密度泛函研究 |
| DFT Researches on Influences of Hydration and Hydrolysis on Activity of Cd(Ⅱ) |
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| 摘要: 用密度泛函(DFT)B3LYP方法对Cd(Ⅱ)水合与水解产物的几何结构、电子结构、稳定性随水合/水解过程的变化以及水合/水解反应自由能进行了理论研究。结果表明，水合产物的稳定性均优于水解产物，水合反应钝化Cd(Ⅱ)，而水解反应活化Cd(Ⅱ)；水合物种Cd(Ⅱ)活性顺序为：Cd(H2O)62+2O)52+2O)42+。水解物种Cd(Ⅱ)活性顺序为：Cd(OH)(H2O)5+<cis-Cd(OH)2(H2O)42(H2O)43(H2O)2-42-。 |
| 关键词: 镉离子 自由能 活性 密度泛函 |
| 基金项目: |
| Abstract: Optimal geometries，charge distribution of hydration and hydrolysis species of Cd(Ⅱ) and free energies of hydration and hydrolysis reactions of Cd(Ⅱ) were investigated by using Density Functional Theory (DFT). Calculation results show that hydration of Cd(Ⅱ) can take place spontaneously while hydrolysis can not. Hydration process passivates Cd(Ⅱ) while hydrolysis process activates Cd(Ⅱ). The activity sequence of Cd(Ⅱ) in hydration species is Cd(H2O)62+2O)52+2O)42+, while in hydrolysis species is Cd(OH)(H2O)5+<cis-Cd(OH)2(H2O)42(H2O)43(H2O)2-42-. |
| Keywords: Cd(Ⅱ) free energy activity density functional theory |
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| 夏树伟,杨咏华,于良民.水合/水解对Cd(Ⅱ)活性影响的密度泛函研究[J].无机化学学报,2008,24(11):1748-1752. |
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