Journal
JOURNAL OF HAZARDOUS MATERIALS
Volume 387, Issue -, Pages -Publisher
ELSEVIER
DOI: 10.1016/j.jhazmat.2019.121872
Keywords
Crystal structure; Electronic structure; Aqueous Solution Substitution Forming Energy; Local density of states
Categories
Funding
- National Natural Science Foundation of China [51872215, 51572207]
- China Postdoctoral Science Foundation [2018M640739]
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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 XRF1, XPS2, AAS(3), FI-IR4, SEM5, EDS6 and XRD7. This work proposed a calculation method for the Delta E-aq(8). By analyzing Delta E-aq, 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.
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