High Coverage CO Adsorption on Fe6O6 Cluster Using GGA + U

Yu, Xiaohu; Jin, Lingxia; Zhao, Caibin; Liu, Zhong

doi:10.1007/s10876-018-1485-0

Cited by 6 publications

(2 citation statements)

References 80 publications

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“…Yu et.al. [24] systematically analyzed the adsorption behaviour of CO on Fe 3 O 4 (111), ( 110) and (001) surfaces, and analyzed the adsorption mechanism according to the projected density of states. Zhou et.al.…”

Section: Introductionmentioning

confidence: 99%

DFT study of the fouling deposition process in the steam generator by simulating the absorption of Fe2+ on Fe3O4 (001) 

Pan¹,

Lu²,

Xu³

et al. 2021

Preprint

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In this paper, the interaction between free Fe2+ and Fe3O4 corrosion products on the pipe surface in the secondary circuit of PWR nuclear power plant was studied, and the reason of agglomeration formation was analyzed. The complex physical and chemical interaction was simplified by describing the electron interaction. Based on the first principles, CASTEP was used to simulate seven kinds of highly symmetric adsorption structure models of Fetet1 and Feoct1 on Fe3O4 (001) surface, and their adsorption energies and stable adsorption conformations were calculated. The results show that the most stable adsorption structures of the Fe2+/Fe3O4 (001) configurations are Feoct1-b and Fetet1-Oh. During the adsorption, the Fe-Fe, Fe-O bond length and Fe-Fe-O bond angle of (001) surface changed, and the atomic positions parallel and perpendicular to (001) surface changed correspondingly, the surface layer changes the most. The results prove that the adsorption has great effect on the physical structure of Fe2+ and Fe3O4 (001). The calculation of charge population, the density of states and electron local function of Fe2+/Fe3O4 (001) optimal adsorption configuration also shows that there is electron transfer between Fe2+ and Fe3O4 (001), and the adsorption type is chemisorption. Among them, Fe (Fe2+)-Fe (Fe3O4) forms a metal bond, and Fe (Fe2+)-O (Fe3O4) forms the ionic bond.

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Section: Introductionmentioning

confidence: 99%

DFT study of the fouling deposition process in the steam generator by simulating the absorption of Fe2+ on Fe3O4 (001) 

Pan¹,

Lu²,

Xu³

et al. 2021

Preprint

View full text Add to dashboard Cite

show abstract

“…For example, Fe 2 O 3 cluster can oxidize CO to form CO 2 and reduce NO to form N 2 by undergoing compositional changes between Fe 2 O 2 and Fe 2 O 3 states 27 . A deep understanding of the intrinsic factors that determine the properties of oxide clusters is still lacking and it represents a hot topic in the scientific community as demonstrated by several theoretical results published in the last few years on Fe n O m clusters [28][29][30][31][32] . While theory has highlighted the interest for these materials, experiments on the oxidation of Fe clusters are mainly limited to the gas phase [33][34][35][36] , which represents a fundamental approach for the understanding of these systems and for a comparison with theoretical works, but it is still far from the complexity of supported catalysts.…”

mentioning

confidence: 99%

The highest oxidation state observed in graphene-supported sub-nanometer iron oxide clusters

et al. 2023

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Size-selected iron oxide nanoclusters are outstanding candidates for technological-oriented applications due to their high efficiency-to-cost ratio. However, despite many theoretical studies, experimental works on their oxidation mechanism are still limited to gas-phase clusters. Herein we investigate the oxidation of graphene-supported size-selected Fen clusters by means of high-resolution X-ray Photoelectron Spectroscopy. We show a dependency of the core electron Fe 2p3/2 binding energy of metallic and oxidized clusters on the cluster size. Binding energies are also linked to chemical reactivity through the asymmetry parameter which is related to electron density of states at the Fermi energy. Upon oxidation, iron atoms in clusters reach the oxidation state Fe(II) and the absence of other oxidation states indicates a Fe-to-O ratio close to 1:1, in agreement with previous theoretical calculations and gas-phase experiments. Such knowledge can provide a basis for a better understanding of the behavior of iron oxide nanoclusters as supported catalysts.

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DFT study of the fouling deposition process in the steam generator by simulating the adsorption of Fe2+ on Fe3O4 (0 0 1)

Pan

Ren

et al. 2021

J Mol Model

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High Coverage CO Adsorption on Fe6O6 Cluster Using GGA + U

Cited by 6 publications

References 80 publications

DFT study of the fouling deposition process in the steam generator by simulating the absorption of Fe2+ on Fe3O4 (001)

DFT study of the fouling deposition process in the steam generator by simulating the absorption of Fe2+ on Fe3O4 (001)

The highest oxidation state observed in graphene-supported sub-nanometer iron oxide clusters

DFT study of the fouling deposition process in the steam generator by simulating the adsorption of Fe2+ on Fe3O4 (0 0 1)

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High Coverage CO Adsorption on Fe6O6 Cluster Using GGA + U

Cited by 6 publications

References 80 publications

DFT study of the fouling deposition process in the steam generator by simulating the absorption of Fe2+ on Fe3O4 (001)&nbsp;

DFT study of the fouling deposition process in the steam generator by simulating the absorption of Fe2+ on Fe3O4 (001)&nbsp;

The highest oxidation state observed in graphene-supported sub-nanometer iron oxide clusters

DFT study of the fouling deposition process in the steam generator by simulating the adsorption of Fe2+ on Fe3O4 (0 0 1)

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Product

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DFT study of the fouling deposition process in the steam generator by simulating the absorption of Fe2+ on Fe3O4 (001)

DFT study of the fouling deposition process in the steam generator by simulating the absorption of Fe2+ on Fe3O4 (001)