Cesium immobilization by K-struvite crystal in aqueous solution: Ab initio calculations and experiments
| Autor: | Difei Leng, Dongbing Jiang, Xiangguo Li, Neng Li, Zhuolin Liu, Hongbo Tan, Wenguang Jiang, Yang Lv |
|---|---|
| Rok vydání: | 2019 |
| Předmět: |
Magnesium phosphate
021110 strategic defence & security studies Environmental Engineering Materials science Aqueous solution Health Toxicology and Mutagenesis Inorganic chemistry 0211 other engineering and technologies Ab initio chemistry.chemical_element 02 engineering and technology Crystal structure 010501 environmental sciences 01 natural sciences Pollution Crystal chemistry Ab initio quantum chemistry methods Caesium Environmental Chemistry Nuclide Waste Management and Disposal 0105 earth and related environmental sciences |
| Zdroj: | Journal of hazardous materials. 387 |
| ISSN: | 1873-3336 |
| Popis: | The use of immobilization methods to treat radioactive nuclear waste liquid is one of the most effective ways for preventing radioactive contamination. Understanding the solidification matrix for the immobilization behavior of radioactive ions is an important issue. In this work, ab initio calculation was used to study the solidification mechanism of Cs+ in K-struvite crystal in the aqueous solution. Corresponding experiments were carried out and analyzed by XRF 1 , XPS 2 , AAS 3 , FI-IR 4 , SEM 5 , EDS 6 and XRD 7 . This work proposed a calculation method for the ΔEaq 8 . By analyzing ΔEaq, the tendency of Cs+ to occupy the K site in K-struvite crystal is remarkable. Furthermore, in-depth first-principles calculations show that this immobilization behavior is related to the electronic structures of K-struvite and Cs-struvite 9 , and they together with the interaction of cation and aqueous solution determine the energy change of the process. This work provides a basic perspective for the study of magnesium phosphate potassium cement solidified nuclides, which is convenient for judging the solidification of other nuclide ions, thereby designing K-struvite cement for solidified nuclide. This method is also readily extended to other studies of the chemical immobilization of any crystal in the solution to any other ions. |
| Databáze: | OpenAIRE |
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