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Theoretical studies on the synergistic extraction of Am3+ and Eu3+ with CMPO-HDEHP and CMPO-HEH[EHP] systems
Wang CZ(王聪芝); Wu QY(吴群燕); Lan JH(蓝建慧); Chai ZF(柴之芳); Shi WQ(石伟群); Huang, PW; Wang, CZ; Wu, QY; Lan, JH; Song, G; Chai, ZF; Shi, WQ
2018
Source PublicationDALTON TRANSACTIONS
ISSN1477-9226
EISSN1477-9234
Volume47Issue:15Pages:5474-5482
SubtypeArticle
AbstractIn 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.
DOI10.1039/c8dt00134k
WOS KeywordSEPARATING TRIVALENT LANTHANIDES ; SOLVENT-EXTRACTION ; TRANSURANIC ELEMENTS ; COMPLEXATION THERMODYNAMICS ; CORRELATION-ENERGY ; COMBINING CMPO ; LIGANDS ; DENSITY ; ACTINIDES ; PSEUDOPOTENTIALS
Indexed BySCI ; EI
Language英语
WOS Research AreaChemistry
WOS SubjectChemistry, Inorganic & Nuclear
WOS IDWOS:000430328100042
EI Accession Number20181605034698
Citation statistics
Document Type期刊论文
Identifierhttp://ir.ihep.ac.cn/handle/311005/285869
Collection多学科研究中心
Corresponding AuthorShi WQ(石伟群)
Affiliation中国科学院高能物理研究所
First Author AffilicationInstitute of High Energy
Corresponding Author AffilicationInstitute of High Energy
Recommended Citation
GB/T 7714
Wang CZ,Wu QY,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 王聪芝.,吴群燕.,蓝建慧.,柴之芳.,石伟群.,...&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 王聪芝,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.
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