DFT and two-dimensional correlation analysis methods for evaluating the Pu3+–Pu4+ electronic transition of plutonium-doped zircon

Bian, Liang; Dong, Faqin; Song, Mianxin; Dong, Hailiang; Liu, Weimin; Duan, Tao; Xu, Jinbao; Zhang, Xiaoyan

doi:10.1016/j.jhazmat.2015.03.053

Cited by 16 publications

(6 citation statements)

References 55 publications

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“…The systems were relaxed using 1000 ps molecular dynamics with an isothermal–isobaric + canonical ensemble . The relative projected density of states, formation energies, and Mulliken charges of systems were calculated using density functional theory (DFT) with Kramers–Kronig transform based on the generalized gradient approximation-corrected Perdew–Burke–Ernzerhof functional …”

Section: Methodsmentioning

confidence: 99%

Effect of Siderophore DFOB on U(VI) Adsorption to Clay Mineral and Its Subsequent Reduction by an Iron-Reducing Bacterium

Zhang

Dong

et al. 2022

Environ. Sci. Technol.

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Uranium mining and nuclear fuel production have led to significant U contamination. Past studies have focused on the bioreduction of soluble U(VI) to insoluble U(IV) as a remediation method. However, U(IV) is susceptible to reoxidation and remobilization when conditions change.Here, we demonstrate that a combination of adsorption and bioreduction of U(VI) in the presence of an organic ligand (siderophore desferrioxamine B, DFOB) and the Fe-rich clay mineral nontronite partially alleviated this problem. DFOB greatly facilitated U(VI) adsorption into the interlayer of nontronite as a stable U(VI)−DFOB complex. This complex was likely reduced by bioreduction intermediates such as the Fe(II)−DFOB complex and/or through electron transfer within a ternary Fe(II)−DFOB−U(VI) complex. Bioreduction with DFOB alone resulted in a mobile aqueous U(IV)−DFOB complex, but in the presence of both DFOB and nontronite U(IV) was sequestered into a solid. These results provide novel insights into the mechanisms of U(VI) bioreduction and the stability of U and have important implications for understanding U biogeochemistry in the environment and for developing a sustainable U remediation approach.

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Section: Methodsmentioning

confidence: 99%

Effect of Siderophore DFOB on U(VI) Adsorption to Clay Mineral and Its Subsequent Reduction by an Iron-Reducing Bacterium

Zhang

Dong

et al. 2022

Environ. Sci. Technol.

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“…The principal model of cation bridge is used to explain the Hund exchange interaction of small orbital splitting into d x2 ed y2 . The delocalized anti-bonding (p*) pd orbital transfers from a partial full-filled triple degeneracy orbit (t 2g ) to complete half-filled t 2g , with increase of Dt 2g (3.66e35.16 epsilon) [55]. The surface potential changes of Fe states enhance due to the PDOS strengths increasing 5e8 electron$eV À1 , as seen in Fig.…”

Section: Electronic Transitions Between Various Aas and Perovskite Bfmentioning

confidence: 80%

Designing perovskite BFO (111) membrane as an electrochemical sensor for detection of amino acids: A simulation study

Bian

Song

et al. 2015

Journal of Molecular Structure

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“…A kinetic energy cutoff of 300 eV for the electrons was used, well within the convergence of a total-energy calculation. A 2 × 2 × 2 supercell was introduced for the interstitial plane-wave, and a 5 × 5 × 5 k-point mesh for integration over the Brillouin zone . Because it is well-known that the GGA often underestimates the size of band gaps in strongly correlated electronic systems with strongly localized d orbital, we employed GGA+local spin-density approximation (LSDA)+U technique to consider the Fe d orbitals that helps the unpaired electrons of the O pairs, where the U parameter can be tuned so that the calculated bulk parameters of the oxide match with experimental results.…”

Section: Experimental and Computational Detailsmentioning

confidence: 99%

Self-Assembly of Water-Soluble Glutathione Thiol-Capped n-Hematite–p–XZn-Ferrites (X = Mg, Mn, or Ni): Experiment and Theory

et al. 2017

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A facile bioapproach has been developed to fabricate nonfluorescent Fe2O3–XZnFe2O4 (X = Mg, Mn, or Ni) hematite core–ferrite shell structures. Major efforts are focused on the self-organization process of water-soluble glutathione (GSH) onto hematite core–ferrite shell nanoparticles, for example, by altering the electron–hole recombination and unpaired–paired spin change using X–Zn codoping. The X–Zn codoping enhances the fluorescence response intensity of Fe2O3 core–XZnFe2O4 shell structure. The relative ligand-to-metal 2p(O2–) → 3d(Fe3+) charge transfer located in visible region (755 nm) changes to 2p(O2–) → −SH charge transfer located in near-infrared region (785 nm), when [FeO6] octahedra complexs with thiol (−SH) group of GSH. These results help to enhance the current understanding about the mechanism for the tunable emission of Fe2O3–XZnFe2O4 in the visible–near-infrared range and its self-assembly behavior.

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DFT and two-dimensional correlation analysis methods for evaluating the Pu3+–Pu4+ electronic transition of plutonium-doped zircon

Cited by 16 publications

References 55 publications

Effect of Siderophore DFOB on U(VI) Adsorption to Clay Mineral and Its Subsequent Reduction by an Iron-Reducing Bacterium

Effect of Siderophore DFOB on U(VI) Adsorption to Clay Mineral and Its Subsequent Reduction by an Iron-Reducing Bacterium

Designing perovskite BFO (111) membrane as an electrochemical sensor for detection of amino acids: A simulation study

Self-Assembly of Water-Soluble Glutathione Thiol-Capped n-Hematite–p–XZn-Ferrites (X = Mg, Mn, or Ni): Experiment and Theory

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