Mass spectrometric study of the evaporation of Li5FeO4 as a corrosion product in the compatibility experiment of Li2O pellets with Fe-Ni-Cr alloys

Takeshita, Hidefumi; Ohmichi, Toshihiko; Nasu, Shōichi; Watanabe, Hitoshi; Sasayama, Tatsuo; Maeda, Atsushi; Miyake, Masanobu; Sano, Tadafumi

doi:10.1016/0022-3115(78)90449-x

Cited by 16 publications

(6 citation statements)

References 7 publications

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“…On the other hand, the LiFeO phase diagram reports three ternary compounds, LiFeO 2 , LiFe 5 O 8 , and Li 5 FeO 4 . These materials have been used for electrical applications, such as lithium-ion batteries, − but there are only three reports where LiFeO 2 has been tested as CO 2 captor (reaction ).…”

Section: Introductionmentioning

confidence: 99%

Analysis of the CO₂Chemisorption in Li₅FeO₄, a New High Temperature CO₂Captor Material. Effect of the CO₂and O₂Partial Pressures

et al. 2017

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Pentalithium ferrite (Li 5 FeO 4 ) was tested as possible CO 2 captor, both by theoretical calculations and experimental measurements. The pristine Li 5 FeO 4 compound with orthorhombic structure was synthesized via solid-state reaction and it was structural and microstructurally characterized. Later, sample was heat-treated at temperatures from room temperature to 900 °C under different CO 2 or CO 2 −O 2 atmospheres. Li 5 FeO 4 exhibits excellent CO 2 chemisorption abilities with a capture capacity about 12.9 mmol/g, which is outstanding in comparison to other previously reported ceramic captors. This material is able to react with CO 2 from 200 °C to approximately 715 °C showing a high kinetic of reaction even at CO 2 partial pressure values as low as 0.2. Additionally, results suggest that oxygen addition does enhance the CO 2 chemisorption on Li 5 FeO 4 at temperatures below 700 °C, although oxygen addition seems to favor the desorption process at higher temperatures.

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Section: Introductionmentioning

confidence: 99%

Analysis of the CO₂Chemisorption in Li₅FeO₄, a New High Temperature CO₂Captor Material. Effect of the CO₂and O₂Partial Pressures

et al. 2017

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“…The experimental synthesis of Li 5 FeO 4 was achieved by tempering a powder mixture of Li 2 O and elemental Fe at 1000 °C and a low pressure of about 1 mPa [ 60 ], following the reaction:

…”

Section: Resultsmentioning

confidence: 99%

“…The experimentally applied pressure of

atm corresponds to rather rich Fe conditions as well. During the vaporization of Li 5 FeO 4 , the precipitation of solid LiFeO 2 was observed [ 60 ], accompanied by gaseous Li and O 2 . This is in agreement with the phase diagram, where LiFeO 2 terminates the narrow stability region on one side.…”

Section: Resultsmentioning

confidence: 99%

Determination of Formation Energies and Phase Diagrams of Transition Metal Oxides with DFT+U

2020

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Knowledge about the formation energies of compounds is essential to derive phase diagrams of multicomponent phases with respect to elemental reservoirs. The determination of formation energies using common (semi-)local exchange-correlation approximations of the density functional theory (DFT) exhibits well-known systematic errors if applied to oxide compounds containing transition metal elements. In this work, we generalize, reevaluate, and discuss a set of approaches proposed and widely applied in the literature to correct for errors arising from the over-binding of the O2 molecule and from correlation effects of electrons in localized transition-metal orbitals. The DFT+U method is exemplarily applied to iron oxide compounds, and a procedure is presented to obtain the U values, which lead to formation energies and electronic band gaps comparable to the experimental values. Using such corrected formation energies, we derive the phase diagrams for LaFeO3, Li5FeO4, and NaFeO2, which are promising materials for energy conversion and storage devices. A scheme is presented to transform the variables of the phase diagrams from the chemical potentials of elemental phases to those of precursor compounds of a solid-state reaction, which represents the experimental synthesis process more appropriately. The discussed workflow of the methods can directly be applied to other transition metal oxides.

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“…The experimental synthesis of Li5FeO4 was achieved by tempering a powder mixture of Li2O and elemental Fe at 1000 °C and a low pressure of about 1 mPa [56], following the reaction:…”

Section: Li5feo4mentioning

confidence: 99%

“…The experimentally applied pressure of 10 −8 atm corresponds to rather rich Fe conditions as well. During vaporization of Li5FeO4, the precipitation of solid LiFeO2 was observed [56], accompanied by gaseous Li and O2. This is in agreement with the phase diagram, where LiFeO2 terminates the narrow stability region on one side.…”

Section: Li5feo4mentioning

confidence: 99%

Determination of Formation Energies and Phase Diagrams of Transition Metal Oxides with DFT+U

Mutter

Urban

Elsässer

2020

Preprint

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Knowledge about the formation energies of compounds is essential to derive phase diagrams of multi-component phases with respect to elemental reservoirs. The determination of formation energies using common (semi-)local exchange-correlation approximations of density functional theory (DFT) exhibits well-known systematic errors if applied to oxide compounds containing transition metal elements. In this work, we generalize, reevaluate and discuss a set of approaches proposed and widely applied in the literature to correct for errors arising from the over-binding of the O2 molecule and from correlation effects of electrons in localized transition-metal orbitals. The DFT+U method is exemplarily applied to iron oxide compounds, and a procedure is presented to obtain U values, which lead to formation energies and electronic band gaps comparable to experimental values. Using such corrected formation energies, we derive the phase diagrams for LaFeO3, Li5FeO4 and NaFeO2, which are promising materials for energy conversion and storage devices. A scheme is presented to transform the variables of the phase diagrams from the chemical potentials of elemental phases to those of precursor compounds of a solid-state reaction, which represents the experimental synthesis process more appropriately. The discussed workflow of methods can directly be applied to other transition metal oxides.

show abstract

Mass spectrometric study of the evaporation of Li5FeO4 as a corrosion product in the compatibility experiment of Li2O pellets with Fe-Ni-Cr alloys

Cited by 16 publications

References 7 publications

Analysis of the CO₂Chemisorption in Li₅FeO₄, a New High Temperature CO₂Captor Material. Effect of the CO₂and O₂Partial Pressures

Analysis of the CO₂Chemisorption in Li₅FeO₄, a New High Temperature CO₂Captor Material. Effect of the CO₂and O₂Partial Pressures

Determination of Formation Energies and Phase Diagrams of Transition Metal Oxides with DFT+U

Determination of Formation Energies and Phase Diagrams of Transition Metal Oxides with DFT+U

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Mass spectrometric study of the evaporation of Li5FeO4 as a corrosion product in the compatibility experiment of Li2O pellets with Fe-Ni-Cr alloys

Cited by 16 publications

References 7 publications

Analysis of the CO2Chemisorption in Li5FeO4, a New High Temperature CO2Captor Material. Effect of the CO2and O2Partial Pressures

Analysis of the CO2Chemisorption in Li5FeO4, a New High Temperature CO2Captor Material. Effect of the CO2and O2Partial Pressures

Determination of Formation Energies and Phase Diagrams of Transition Metal Oxides with DFT+U

Determination of Formation Energies and Phase Diagrams of Transition Metal Oxides with DFT+U

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Analysis of the CO₂Chemisorption in Li₅FeO₄, a New High Temperature CO₂Captor Material. Effect of the CO₂and O₂Partial Pressures

Analysis of the CO₂Chemisorption in Li₅FeO₄, a New High Temperature CO₂Captor Material. Effect of the CO₂and O₂Partial Pressures