DFT and two-dimensional correlation analysis for evaluating the oxygen defect mechanism of low-density 4f (or 5f) elements interacting with Ca-Mt

Abstract

Existence states of f-shell electrons in Ca-Mt is calculated via DFT with 2D-CA techniques. Reasons of f-shell electrons influencing on electronic and optical properties are discussed. Electronic transitions are systematically analyzed.

Selective Removal of Uranyl from Aqueous Solutions Containing a Mix of Toxic Metal Ions Using Core–Shell MFe2O4–TiO2 Nanoparticles of Montmorillonite Edge Sites

“…The stable adsorption capacity of UO 2 2+ was 109.11 mg g –1 in the MMT(100)–Fe 3 O 4 (111)–TiO 2 (101) interface, which was similar to that reported for single UO 2 2+ data on both the surface and interface of Fe 3 O 4 @TiO 2 (118 mg g –1 ), Fe 3 O 4 @SiO 2 (111.13 mg g –1 ), and TiO 2 (101)/RGO/Fe 3 O 4 (311) (88.2 mg g –1 ), etc. Furthermore, the enhanced collaborative active holes in both the Fe 3 O 4 (111)–TiO 2 (101) and MMT(100)–Fe 3 O 4 (111) interface electron gases preferentially hybridized to the U 5f 3 6d 1 orbital in comparison to the Cr 3+ 4s 1 orbital, which weakens the UO 2 2+ –Cr 3+ redox reaction . Hence, UO 2 2+ was mainly absorbed in the interface area.…”

“…Furthermore, the enhanced collaborative active holes in both the Fe 3 O 4 (111)−TiO 2 (101) and MMT(100)−Fe 3 O 4 (111) interface electron gases preferentially hybridized to the U 5f 3 6d 1 orbital in comparison to the Cr 3+ 4s 1 orbital, which weakens the UO 2 2+ −Cr 3+ redox reaction. 71 Hence, UO 2 2+ was mainly absorbed in the interface area. In particular, M 2+ ions could competitively complex to the same toxic metal ions (e.g., Mn 2+ , Zn 2+ , and Ni 2+ ), which displayed a low Langmuir adsorption capacity.…”

First‐principles calculation of temperature‐dependent electronic transitions mechanism in V or Nb substituted BiFeO3

“…The imaginary part of the dielectric function ε(ω) was calculated via the Kramers–Kroning transform, which can be considered to capture the real transitions between occupied and unoccupied electronic states. For investigating the temperature‐dependence electronic transition, we calculated the statistic temperature‐dependent orbital fluctuation via the 2D‐CA technique within the 50~750 K and 750~1500 K ranges, as illustrated in Figure B,C. The quantum mechanical orbital intensity and range were associated with the synchronous (Ψ[e 1 , e 2 ]) and asynchronous (Φ[e 1 , e 2 ]) patterns which means that for Ψ(e 1 , e 2 ) × Φ(e 1 , e 2 ) > 0, the electron (e 1 ) transfers faster than the adjacent electron (e 2 ), as described by Bian et al Therein, the orbital fluctuation order depends on the synchronous intensity, and the degree of molecular level interactions often influencing the band position of partial density of states (PDOS), which in turn can also be affected by the heat accumulation .…”

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

“…A pseudo atomic calculation was performed for Zn 3d 10 , Mg 2p 6 , Mn 3d 5 , Ni 3d 8 , Fe 3d 5 (Fe 3d 6 ) and O 2p 4 states of valence electrons. Full potential projector augmented wave (PAW) method was used to describe the electron–ion interaction in valence band region . SCF tolerance is 10 –5 eV/atom.…”

“…Full potential projector augmented wave (PAW) method was used to describe the electron−ion interaction in valence band region. 72 SCF tolerance is 10 −5 eV/atom. Electron wave functions at each k-point were expanded.…”