Theoretical study on stability, mechanical and thermodynamic properties of (Pu, Zr)N

Zhang, Yujuan; Lan, Jian‐Hui; Zhuo, Zhentao; Chen, Ge; Zhou, Zhangjian; Chai, Zhifang; Shi, Wei‐Qun

doi:10.1016/j.jnucmat.2019.01.037

Cited by 11 publications

(7 citation statements)

References 28 publications

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“…The results show that the ΔΔ E value is sensitive to the spin orbit coupling, but for large actinide and lanthanide systems, the scalar relativistic single reference method seems to be sufficient as reported in previous studies. 77–80 To balance the time-consuming computation and reliability of the results, herein, we used the energy results at the scalar relativistic level as given in Table 5. It shows that the Δ G values for all the reactions are negative, illustrating that the four ligands have strong complexing abilities for both Am( iii ) and Eu( iii ) ions.…”

Section: Resultsmentioning

confidence: 99%

Theoretical insights into the separation of Am(iii)/Eu(iii): designing ligands based on a preorganization strategy

Lei

Wang

et al. 2022

Dalton Trans.

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Section: Resultsmentioning

confidence: 99%

Theoretical insights into the separation of Am(iii)/Eu(iii): designing ligands based on a preorganization strategy

Lei

Wang

et al. 2022

Dalton Trans.

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“…Our research team has shown that the same ligand molecule can form complexes with very similar structures to those of uranyl and thorium ions 5 . Although it is challenging to compare the adsorption of uranyl ions and thorium ions with C4, C5, and C6 experimentally, it has been confirmed that computer simulations of complexes and density functional theory (DFT) can often be used to predict the formation of metal complexes 18–24 . In addition, studies have shown that the results from DFT calculations will be highly consistent with experimental results 25–29 .…”

Section: Introductionmentioning

confidence: 94%

Coordination binding of hydroxycalix[4]arene, hydroxycalix[5]arene, and hydroxycalix[6]arene to uranyl and thorium ions

Lan¹,

Wang²,

Liu³

et al. 2023

Applied Organom Chemis

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In this study, hydroxycalix[4]arene, hydroxycalix[5]arene, hydroxycalix[6]arene, and their complexes with uranyl and thorium ions were analyzed by density functional theory. The coordination ability of hydroxycalixarene ligands to uranyl and thorium ions could be analyzed by simulating the infrared and ultraviolet–visible spectra, the Wiberg bond energy levels, the energy gaps, and the binding energies. We found that various hydroxycalixarene complexes with uranyl or thorium ions had significant differences in their properties, as well as in their infrared vibrational and ultraviolet absorption spectra. More importantly, different hydroxycalixarenes can be selected based on the adsorption requirements in environments with coexisting uranium and thorium ions. For example, hydroxycalix[4]arene and hydroxycalix[5]arene had a significantly higher binding capacities for thorium than uranyl ions, while hydroxycalix[6]arene showed less of a difference for the two ions but had a good binding ability for both uranyl and thorium ions at the same time. Thus, the use of hydroxycalixarene can achieve the removal of both uranyl and thorium ions in the environment, and the use of specific hydroxycalixarenes may be able to achieve the separation of these ions. These results provide important guidance for the future research of hydroxycalixarene without requiring the synthesis of hydrophilic derivatives, and they may be directly applied to the field of heavy metals.

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“…Here, the spin–orbit coupling effect was not considered. Generally, the spin–orbital coupling is neglected as a reasonable compromise between precision and computational cost for large actinide and lanthanide systems. − …”

Section: Computational Detailsmentioning

confidence: 99%

Theoretical Insights into Phenanthroline-Based Ligands toward the Separation of Am(III)/Eu(III)

et al. 2022

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The bistriazinyl-phenanthroline representative ligand, BTPhen, shows excellent extraction and separation ability for trivalent actinides and lanthanides. Herein, we first designed three phenanthroline-based nitrogen-donor ligands (L1, L2, and L3), and then studied the structural and bonding properties as well as thermodynamic properties of the probable complexes, ML(NO3)3 (M = Am or Eu and L = L1, L2, or L3), using scalar relativistic density functional theory. Our charge decomposition analysis revealed an obviously higher charge transfer from the ligand to Am(III) compared with the Eu(III) case for the studied complexes. Spin density analysis further showed a more significant degree of Am-to-ligand spin delocalization and the corresponding spin polarization on the ligands. According to the thermodynamic analysis, ligand L3 has the strongest complexation capacity for both Am(III) and Eu(III) ions, while ligand L1 has the highest Am(III)/Eu(III) selectivity in binary octanol/water solutions. We expected that this work can provide valuable theoretical support for the design of effective ligands for actinide(III)/lanthanide(III) separation in high level liquid waste.

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Theoretical study on stability, mechanical and thermodynamic properties of (Pu, Zr)N

Cited by 11 publications

References 28 publications

Theoretical insights into the separation of Am(iii)/Eu(iii): designing ligands based on a preorganization strategy

Theoretical insights into the separation of Am(iii)/Eu(iii): designing ligands based on a preorganization strategy

Coordination binding of hydroxycalix[4]arene, hydroxycalix[5]arene, and hydroxycalix[6]arene to uranyl and thorium ions

Theoretical Insights into Phenanthroline-Based Ligands toward the Separation of Am(III)/Eu(III)

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