Theoretical studies on the synergistic extraction of Am3+ and Eu3+ with CMPO-HDEHP and CMPO-HEH[EHP] systems
文献类型：期刊论文
| 作者 | Chai, ZF ; Song, G; Lan, JH; Wu, QY; Wang, CZ; Huang, PW; Shi WQ(石伟群); Chai ZF(柴之芳); Lan JH(蓝建慧); Wu QY(吴群燕)
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| 刊名 | DALTON TRANSACTIONS
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| 出版日期 | 2018 |
| 卷号 | 47期号:15页码:5474-5482 |
| ISSN号 | 1477-9226 |
| DOI | 10.1039/c8dt00134k |
| 文献子类 | Article |
| 英文摘要 | In recent years, there has been a trend to use synergistic systems of neutral and acidic extractants into a single-solvent formulation to achieve Ln(3+)/An(3+) extraction and separation via simplified processing schemes. In this study, geometrical structures, bonding nature, and thermodynamic stabilities of a series of possible extraction complexes of Am3+ and Eu3+ with two neutral-acid synergistic systems (CMPO-HDEHP and CMPO-HEH[EHP]) were theoretically studied using scalar-relativistic density functional theory (DFT). It is found that hydrogen bonds between neutral and acid ligands may greatly influence the Eu3+/Am3+ extraction and separation performance of the two synergistic systems. According to natural bond orbital (NBO) and energy decomposition analyses (EDA), the phosphoryl oxygen atoms of HDEHP or HEH[EHP] have higher affinity for Eu3+ and Am3+ than those of the CMPO ligand. Since weak but different extents of covalency exist in Eu- and Am-complexes, Eu3+/Am3+ separation via these two systems may be attributed to the different compositions of interactions between the metal ions and ligands. Thermodynamic analysis shows that the neutral complexes ML(NO3)(2) (M = Eu and Am; L = [CMPO-DEHP](-) and [CMPO-EH[EHP]](-)) appear to be the most probable species in the complexation process. |
| 电子版国际标准刊号 | 1477-9234 |
| WOS关键词 | SEPARATING TRIVALENT LANTHANIDES ; SOLVENT-EXTRACTION ; TRANSURANIC ELEMENTS ; COMPLEXATION THERMODYNAMICS ; CORRELATION-ENERGY ; COMBINING CMPO ; LIGANDS ; DENSITY ; ACTINIDES ; PSEUDOPOTENTIALS |
| WOS研究方向 | Chemistry |
| 语种 | 英语 |
| WOS记录号 | WOS:000430328100042 |
| 源URL | [http://ir.ihep.ac.cn/handle/311005/285869]  |
| 专题 | 高能物理研究所_多学科研究中心 |
| 通讯作者 | Shi WQ(石伟群) |
| 作者单位 | 中国科学院高能物理研究所 |
| 推荐引用方式 GB/T 7714 | Chai, ZF,Song, G,Lan, JH,et al. Theoretical studies on the synergistic extraction of Am3+ and Eu3+ with CMPO-HDEHP and CMPO-HEH[EHP] systems[J]. DALTON TRANSACTIONS,2018,47(15):5474-5482. |
| APA | Chai, ZF.,Song, G.,Lan, JH.,Wu, QY.,Wang, CZ.,...&Shi, WQ.(2018).Theoretical studies on the synergistic extraction of Am3+ and Eu3+ with CMPO-HDEHP and CMPO-HEH[EHP] systems.DALTON TRANSACTIONS,47(15),5474-5482. |
| MLA | Chai, ZF,et al."Theoretical studies on the synergistic extraction of Am3+ and Eu3+ with CMPO-HDEHP and CMPO-HEH[EHP] systems".DALTON TRANSACTIONS 47.15(2018):5474-5482. |
入库方式： OAI收割
来源：高能物理研究所
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