Theoretical insights into the separation of Am(III) over Eu(III) with PhenBHPPA.

发布人：超级管理员发布时间：2015-08-19 浏览次数：2026

吴晗同学与吴群燕博士的工作被DaltonTrans接受，祝贺！

92. Han Wu, Qun-Yan Wu, Cong-Zhi Wang, Jian-Hui Lan, Zhi-Rong Liu, Zhi-Fang Chai, Wei-Qun Shi*. Theoretical insights into the separation of Am(III) over Eu(III) with PhenBHPPA.

Dalton Trans. 2015, accepted. (The first two authors contributed equally to this work.)

Due to the similar chemical properties of actinides An(III) and lanthanides Ln(III), the separation of them in spent nuclear fuel reprocessing is extremely challenging. A type of 1,10-phenanthroline dipicolinamide-based ligand (PhenBHPPA) has been identified to possess a selectivity of Am(III) over Eu(III) and could be potentially used for group actinide extraction. In this work, quasi-relativistic density functional theoretical calculation has been used to disclose the interaction mechanisms of Am(III) and Eu(III) complexes with PhenBHPPA. The electronic structures, bonding natures, QTAIM (Quantum Theory of Atomsin Molecules) analyses and thermodynamic behaviors of Am(III) and Eu(III) complexes with PhenBHPPA have been explored in detail.