文摘
Radiopharmaceuticals based on 90Y are widely used for therapeutic purposes. Several experimental studies have been reported on adsorptive separation processes for recovery of 90Y, however there has been relatively less theoretical study on adsorption mechanism of 90Sr–90Y group. We have attempted to carry out theoretical studies on adsorption of Y(III) and Sr(II) with N, N, N’, N’-tetraoctyldiglycolamide (TODGA) using density functional theory. Adsorption energies are strongly dependent on charge transfer from TODGA to empty valence orbitals of the metal ions. This work might provide a theoretical basis for designing highly effective adsorbent for rare earth elements separation.