[3I05-07] Nuclide Adsorption and Separation 2

[3I06] Electrochemical boosting the uptake performance of Prussian blue for Platinum group elements

(2) Theoretical analysis

*Yasutaka Kitagawa¹, Taigo Kamimura¹, Koki Watanabe², Masato Nakaya², Jun Onoe² (1. Osaka University, 2. Nagoya University)

Keywords:Prussian blue film, Rhodium, uptake performance, potential energy surface, DFT calculation

Platinum group metals (PGMs) and molybdenum (Mo) contained in high-level radioactive liquid waste cause serious problems in the vitrification process (joule heating failure, glass flowability deterioration, and clogging). It has been found that Prussian blue (PB) and its analogues (PBA) exhibit higher uptake performances for PGMs and Mo than other sorbents (activated carbon and zeolite). It is, however, also revealed that the method requires a long time for a sorption equilibrium. In this study, therefore, we aim to obtain a potential energy surface of the PGMs ion in the PBA lattice by theoretical to consider the mechanism of their diffusion. In particular, the potential energy surface of Rh³⁺ ion was calculated in the finite cluster model by DFT calculations.