A density functional theory investigation of the reactions of Fe and FeO2 with O2

Nakazawa, T.; Kaji, Yoshiyuki

doi:10.1016/j.commatsci.2016.01.023

Cited by 8 publications

(4 citation statements)

References 79 publications

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“…The interaction of H 2 O 2 with iron oxide hasnotbeen extensivelystudied, and there are studies that suggest the formation of Fe(O 2 ) by computer calculations [47,48]; a recent study [49]concluded that the dark Fenton process involving Fe(II) + H 2 O 2 consists of two regimes, a fast ferrous one that is triggered by the reaction of Fe 2+ + H 2 O 2 and a slow ferric one that is dominated by the reduction of Fe(III).However, stabilization of peroxide species as η 2 Fe(II) -O 2 2seems unlikely, due to the instability of the peroxide species.…”

Section: α-Fe 2 O 3 Andα-fe 2 O 3 -H 2 Omentioning

confidence: 99%

Mixed α-Fe2O3/Bi2WO6 oxides for photoassisted hetero-Fenton degradation of Methyl Orange and Phenol

Jaramillo-Páez

Navı́o

Hidalgo

et al. 2017

Journal of Photochemistry and Photobiology A: Chemistry

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Mixed oxides, α-Fe 2 O 3 /Bi 2 WO 6 , were prepared using a mechanical mixing procedure by adding to the Bi 2 WO 6 previously obtained by hydrothermal method the corresponding amount of a prepared α-Fe 2 O 3, the latter obtainedby thermal decomposition of Fe(NO 3 ).9H 2 O. The physicochemical surface, structural, morphological characteristics and optical properties of the samples, single and mixed, were determined by BET, XRD, FE-SEM, XPS and UV-Visible diffuse reflectance spectroscopy. UV-vis diffuse reflectance spectra showed that incorporating a 5%wt. of α-Fe 2 O 3 to the corresponding amount of Bi 2 WO 6 sample broadened the visible light absorption of Bi 2 WO 6 as expected. The photocatalytic activity, of single and mixed catalysts, to degrade a selected dye such as Methyl Orange (MO) as well as the transparent substrate Phenol (Ph)were studied, in aqueous medium (pH ≈ 5.5)under UV and sun-like illumination conditions in the absence and presence of H 2 O 2 . In the present study the use ofaα-Fe 2 O 3 -Bi 2 WO 6 /H 2 O 2 systemdemonstrate much higher photocatalytic efficiency to degrade both MO and Phthan pristineBi 2 WO 6 or α-Fe 2 O 3, single or mixed. Using the system α-Fe 2 O 3 -Bi 2 WO 6 /H 2 O 2 , around 85% ofMO was degraded in 60 min under sun-like illumination whereas 100% was degraded in 60 min under UV-illumination. However, just around 30% of Ph was degraded in 120 min in the α-Fe 2 O 3 -Bi 2 WO 6 /H 2 O 2 system under sun-like illumination whereas around a 95% was degraded in 90 min under UVillumination. Under UV-illumination, the generation of hydroxyl radicals is favorable; whereas under sun-like illumination, only the small fraction of the UV can produces the •OH.Under illumination, the H 2 O 2 could react with photoinduced electrons from the photocatalysts leading to the production of hydroxyl radicals (•OH).

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Section: α-Fe 2 O 3 Andα-fe 2 O 3 -H 2 Omentioning

confidence: 99%

Mixed α-Fe2O3/Bi2WO6 oxides for photoassisted hetero-Fenton degradation of Methyl Orange and Phenol

Jaramillo-Páez

Navı́o

Hidalgo

et al. 2017

Journal of Photochemistry and Photobiology A: Chemistry

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“…The equal levels of the functional and basis sets have provided preferable results for copper oxide ions. [60][61][62] The reaction intermediates (Is) and transition states (TSs) in the reaction path were geometrically optimized. In order to verify that the Is and TSs have zero and only one imaginary frequency, respectively, vibrational frequency calculations were adopted for the reaction.…”

Section: Methodsmentioning

confidence: 99%

Plasma-promoted reactions of the heterobimetallic anions CuNb⁻ with dinitrogen and subsequent reactions with carbon dioxide: formation of C–N bonds

Chu

Ding

Wang

et al. 2022

Phys. Chem. Chem. Phys.

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“…This implies that the non-dynamical correlation must be included in quantum calculations to get reliable results. This feature 5 makes the calculations computationally too expensive [25].…”

Section: Introductionmentioning

confidence: 99%

Chemical effects of ferrocene and 2-ethylhexyl nitrate on a low-octane gasoline: An experimental and numerical RCM study

Matrat

Amara

et al. 2021

Proceedings of the Combustion Institute

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A density functional theory investigation of the reactions of Fe and FeO2 with O2

Cited by 8 publications

References 79 publications

Mixed α-Fe2O3/Bi2WO6 oxides for photoassisted hetero-Fenton degradation of Methyl Orange and Phenol

Mixed α-Fe2O3/Bi2WO6 oxides for photoassisted hetero-Fenton degradation of Methyl Orange and Phenol

Plasma-promoted reactions of the heterobimetallic anions CuNb⁻ with dinitrogen and subsequent reactions with carbon dioxide: formation of C–N bonds

Chemical effects of ferrocene and 2-ethylhexyl nitrate on a low-octane gasoline: An experimental and numerical RCM study

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A density functional theory investigation of the reactions of Fe and FeO2 with O2

Cited by 8 publications

References 79 publications

Mixed α-Fe2O3/Bi2WO6 oxides for photoassisted hetero-Fenton degradation of Methyl Orange and Phenol

Mixed α-Fe2O3/Bi2WO6 oxides for photoassisted hetero-Fenton degradation of Methyl Orange and Phenol

Plasma-promoted reactions of the heterobimetallic anions CuNb− with dinitrogen and subsequent reactions with carbon dioxide: formation of C–N bonds

Chemical effects of ferrocene and 2-ethylhexyl nitrate on a low-octane gasoline: An experimental and numerical RCM study

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Plasma-promoted reactions of the heterobimetallic anions CuNb⁻ with dinitrogen and subsequent reactions with carbon dioxide: formation of C–N bonds