Reactivity of Nano-LaPO<sub>4</sub> Composites in Lithium Cells

Dompablo, M. Elena Arroyo-de; Amador, Ulises; Lozano, Esther; Baehtz, Carsten; Morán, E.; Fuentes, Antonio F.

doi:10.1149/1.3564873

Cited by 3 publications

(3 citation statements)

References 20 publications

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“…The Hubbard term incorporated the effective U potential described by Anisimov and co-workers, [93] where U = 5.8 eV for the Ti(3d) and O (2p) bands. This reproduced the semiconductor behavior, [94] and agreed with other U values that predicted a correct behavior experimentally. Additionally, the valence electrons were expanded in a plane wave basis set with the Monkhorst-Pack grid centered at Γpoint (1 1 1) [95] and a cutoff of 500 eV for the kinetic energy.…”

Section: Computational Detailssupporting

confidence: 86%

Insights into the role of D‐A‐π‐A type pro‐aromatic organic dyes with thieno[3,4‐b]pyrazine as A acceptor group into dye‐sensitized solar‐cells. A TD‐DFT/periodic DFT study

Paredes‐Gil

Páez‐Hernández

Arratia‐Pérez

et al. 2019

Int J of Quantum Chemistry

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Time‐dependent density functional theory (TD‐DFT)/periodic DFT calculations were performed to determine the role of pro‐aromatic organic D‐A‐π‐A type dyes (the NL1‐NL17 family) with Thieno[3,4‐b]pyrazine (Tpy) as A acceptor group into dye‐sensitized solar‐cells (DSSC). This work presents a discussion of the ground and excited states of these dyes along with the aromaticity analysis and the electron injection step using a dye@(TiO2)72 model. The results suggest that the pro‐aromatic behavior increases from the thiophene ring to the pyrazine when an acceptor π‐bridge such as phenyl is used. This strong pro‐aromaticity is also reflected in the electron injection step, studied using a 3x2 3 layer (TiO2)72 slab model. The resulting adsorption energies (ΔEads and ΔGads) and the electron injection (ΔGinject) in the stablest coordination mode, Bid_CN_COOH, indicate that the redox reaction (Dye* ➔ Dye+ + e−) is stronger and more spon than the adsorption reaction (Dye+ + TiO2 [+e−] ➔ Dye@TiO2) in the electron injection. In this way, the highest efficiency of NL6 and NL12 is a consequence of the more significant pro‐aromatic characteristics and the more spontaneous redox process. Finally, these NL dyes are promising in the molecular engineering of D‐A‐π‐A metal‐free types dyes.

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Section: Computational Detailssupporting

confidence: 86%

Insights into the role of D‐A‐π‐A type pro‐aromatic organic dyes with thieno[3,4‐b]pyrazine as A acceptor group into dye‐sensitized solar‐cells. A TD‐DFT/periodic DFT study

Paredes‐Gil

Páez‐Hernández

Arratia‐Pérez

et al. 2019

Int J of Quantum Chemistry

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“…35 For TiO 2 polymorph, it has been reported that a better description of the crystal and electronic structures requires U < 5 eV, and GGA+U method also gives a correct prediction of phase stability at high pressure. 36 Further, the role of finite U F e(3d) at ambient pressure in FeGa 3 has been already reported in some recent experiments. theoretical results indicate a significant role of on-site Coulomb repulsion parameter U and consequently a substantial value of U F e(3d) at ambient pressure.…”

Section: Resultsmentioning

confidence: 60%

High-pressure studies on the properties of FeGa3 : Role of on-site Coulomb correlation

et al. 2017

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High pressure X-ray diffraction measurements have been carried out on the intermetallic semiconductor FeGa3 and the equation of state for FeGa3 has been determined. First principles based DFT calculations within the GGA approximation indicate that although the unit cell volume matches well with the experimentally obtained value at ambient pressure, it is significantly underestimated at high pressures and the difference between them increases as pressure increases. GGA + U calculations with increasing values of U F e(3d) (on-site Coulomb repulsion between the Fe 3d electrons) at high pressures, correct this discrepancy. Further, the GGA+U calculations also show that along with U F e(3d) , the Fe 3d band width also increases with pressure and around a pressure of 4 GPa, a small density of states appear at the Fermi level. High pressure resistance measurements carried out on FeGa3 also clearly show a signature of an electronic transition. Beyond the pressure of 19.7 GPa, the diffraction peaks reduce in intensity and are not observable beyond ∼ 26 GPa, leading to an amorphous state.

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“…However, the improvement was related to the protective activity of LaPO4 from the electrode-electrolyte interaction [21,22]. On the other hand, some authors associate it with the increase in electrical conductivity due to the high ionic conductivity of LaPO4 [23], but this statement is contradictory [24]. We were unable to find information on the high ionic conductivity of LaPO4.…”

Section: Resultsmentioning

confidence: 75%

Effect of La3+ Modification on the Electrochemical Performance of Na3V2(PO4)2F3

2018

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La 3+ modification of Na 3 V 2 (PO 4) 2 F 3 was performed by the direct mechanochemically assisted solid-state synthesis of the Na 3 V 2−x La x (PO 4) 2 F 3 compositions, and by the LaPO 4 coating of the as-prepared Na 3 V 2 (PO 4) 2 F 3 via the precipitation method. It has been shown that no noticeable substitution of the V 3+ ions by the La 3+ ions occurs in the Na 3 V 2 (PO 4) 2 F 3 structure under the synthesis conditions; meanwhile, the introduction of the La 3+ ions into the reagent mixture leads to the formation of the LaPO 4 phase, and accordingly, an increase in the NaF/VPO 4 ratio. The latter results in the formation of the Na 3 PO 4 and Na 3 VF 6 surface impurity phases, which possess high ionic and electronic conductivity, respectively, and significantly enhances the electrical conductivity and the cycling performance of the composite cathode material both in Na and Li cells, while simple surface modification of Na 3 V 2 (PO 4) 2 F 3 by LaPO 4 via precipitation does not.

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Reactivity of Nano-LaPO₄ Composites in Lithium Cells

Cited by 3 publications

References 20 publications

Insights into the role of D‐A‐π‐A type pro‐aromatic organic dyes with thieno[3,4‐b]pyrazine as A acceptor group into dye‐sensitized solar‐cells. A TD‐DFT/periodic DFT study

Insights into the role of D‐A‐π‐A type pro‐aromatic organic dyes with thieno[3,4‐b]pyrazine as A acceptor group into dye‐sensitized solar‐cells. A TD‐DFT/periodic DFT study

High-pressure studies on the properties of FeGa3 : Role of on-site Coulomb correlation

Effect of La3+ Modification on the Electrochemical Performance of Na3V2(PO4)2F3

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Reactivity of Nano-LaPO4 Composites in Lithium Cells

Cited by 3 publications

References 20 publications

Insights into the role of D‐A‐π‐A type pro‐aromatic organic dyes with thieno[3,4‐b]pyrazine as A acceptor group into dye‐sensitized solar‐cells. A TD‐DFT/periodic DFT study

Insights into the role of D‐A‐π‐A type pro‐aromatic organic dyes with thieno[3,4‐b]pyrazine as A acceptor group into dye‐sensitized solar‐cells. A TD‐DFT/periodic DFT study

High-pressure studies on the properties of FeGa3 : Role of on-site Coulomb correlation

Effect of La3+ Modification on the Electrochemical Performance of Na3V2(PO4)2F3

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Reactivity of Nano-LaPO₄ Composites in Lithium Cells