期刊
JOURNAL OF RADIOANALYTICAL AND NUCLEAR CHEMISTRY
卷 322, 期 2, 页码 993-1002出版社
SPRINGER
DOI: 10.1007/s10967-019-06804-2
关键词
Actinides; Separation; Extraction; Density functional theory
资金
- National Natural Science Foundation of China [21876174, 11875058, 11575212]
- Major Program of the National Natural Science Foundation of China [21790373]
- Science Challenge Project [TZ2016004]
Separation of adjacent actinides (An) americium and curium is a critical and challenging step in advanced nuclear fuel cycles. Herein, we performed a quantum chemical calculation to explore the separation behavior of Am(III) from Cm(III) by two representative amide-type ligands, N,N '-dimethyl-N,N '-dioctyl-2-(2-hexyloxyethyl)malonamide (DMDOHEMA) and N,N,N ',N ',N '',N ''-hexaalkyl-nitrilotriacetamide (NTAamide). It was found that the better energy match of Am 5f orbitals and O, N 2p orbitals of the amide-type ligands resulted in the selective ability of these ligands to Am3+ over Cm3+. Complexation reaction analysis predicted that An(DMDOHEMA)(2)(NO3)(3) and [An(NTAamide)(2)](3+) were the most probable species in the separation processes.
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