Adsorptive interaction of ⁹⁰Y and ⁹⁰Sr with diglycolamide based resin: a density functional theory

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• 作者：Swastika Gogoi ; Monali Dutta Saikia
• 关键词：Adsorption ; Density functional theory ; Metal ions ; Rare earth elements
• 刊名：Journal of Radioanalytical and Nuclear Chemistry
• 出版年：2017
• 出版时间：January 2017
• 年：2017
• 卷：311
• 期：1
• 页码：663-671
• 全文大小：
• 刊物类别：Chemistry and Materials Science
• 刊物主题：Nuclear Chemistry; Physical Chemistry; Nuclear Physics, Heavy Ions, Hadrons; Diagnostic Radiology; Inorganic Chemistry;
• 出版者：Springer Netherlands
• ISSN：1588-2780
• 卷排序：311

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.}