First Principles Calculations of the Energetic, Structural, Electronic, and Magnetic Properties of Fe/Ir(100) System

Kassab, Sajeda; Erikat, I. A.; Hamad, Bothina; Khalifeh, J. M.

doi:10.1007/s11664-019-07509-8

Cited by 3 publications

(2 citation statements)

References 35 publications

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“…Additionally, Z contrast analysis also reveals that the interatomic distance between the Ir and Fe atoms is about 2.3 Å (Figure S23). The distance is close enough to form a metallic bond and provides evidence for the existence of Ir–Fe bonding. − Moreover, both Bader charge analysis (Table S4) and projected density of states (pDOS) analysis (Figure S24) can prove the electron redistribution between Ir and Fe in IrFe-N 6 . In Bader charge analysis, because Fe is deeply oxidized, the electron between Ir and Fe is opposed to electronegativity.…”

Section: Results and Discussionmentioning

confidence: 94%

Electron Redistribution in Iridium–Iron Dual-Metal-Atom Active Sites Enables Synergistic Enhancement for H₂O₂ Decomposition

Wang,

Peng,

Zhu

et al. 2024

ACS Nano

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Developing efficient heterogeneous H 2 O 2 decomposition catalysts under neutral conditions is of great importance in many fields such as clinical therapy, sewage treatment, and semiconductor manufacturing but still suffers from low intrinsic activity and ambiguous mechanism understanding. Herein, we constructed activated carbon supported with an Ir−Fe dual-metal-atom active sites catalyst (IrFe-AC) by using a facile method based on a pulsed laser. The electron redistribution in Ir−Fe dual-metal-atom active sites leads to the formation of double reductive metal active sites, which can strengthen the metal−H 2 O 2 interaction and boost the H 2 O 2 decomposition performance of Ir−Fe dual-metal-atom active sites. Ir−Fe dual-metal-atom active sites show a high second-order reaction rate constant of 3.53 × 10 6 M −1 •min −1 , which is ∼10 6 times higher than that of Fe 3 O 4 . IrFe-AC is effective in removing excess intracellular reactive oxygen species, protecting DNA, and reducing inflammation under oxidative stress, indicating its therapeutic potential against oxidative stress-related diseases. This study could advance the mechanism understanding of H 2 O 2 decomposition by heterogeneous catalysts and provide guidance for the rational design of high-performance catalysts for H 2 O 2 decomposition.

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Section: Results and Discussionmentioning

confidence: 94%

Electron Redistribution in Iridium–Iron Dual-Metal-Atom Active Sites Enables Synergistic Enhancement for H₂O₂ Decomposition

Wang,

Peng,

Zhu

et al. 2024

ACS Nano

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“…Bimetallic catalysts are promising and economical materials for many important processes such as CO oxidation, fuel cells and the partial oxidation of methanol. Bimetallic catalysts have interesting electronic, optical, magnetic properties as well as many technological applications, e.g., in storage technology, magnetic detection techniques and drug delivery [1][2][3][4][5]. The formation of bimetallic catalysts differs significantly from monometallic catalysts due to the mutual promotion as a result of decreasing the metalsupport interactions [6].…”

Section: Introductionmentioning

confidence: 99%

Ab initio study of the adsorption of 3d transition metals on Ni(100) surface

et al. 2020

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Nickel based catalysis has shown high activity, selectivity and stability more than mono-Ni surface catalysis in energy and environmental applications. First principle calculations based on Density Functional Theory and the Generalized Gradient Approximation are performed to investigate the structural, electronic, and magnetic properties of M/Ni(100); M=Fe, Co, and Cu systems at 0.25, 0.50 and 1.00 monolayer coverage. Ferromagnetic (FM) configuration is found to be more stable than non-magnetic configuration for all studied elements. Adsorption of Fe and Co on Ni(100) surface enhances the FM properties of admetal and substrate at all coverage. Whereas, Cu decreases the FM properties of the topmost Ni(100) surface atom and kept almost non-magnetic. The d band center is calculated for the admetal and topmost Ni surface atom at all coverages. The obtained results are explained by Hammer-Nørskov model to predict the change on the reactivity of Ni surface by adding the adsorbed metals. The calculations reveal that there is no clear relationship between the d band-center and the magnetic moments of the Ni surface layer.

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The Catalytic Activity of Magnetic Surfaces

Shuttleworth

2024

Magnetochemistry

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High-performance catalysts for the oxygen reduction and hydrogen evolution reactions (ORR and HER, respectively) are highly sought-after, particularly with the commitment of numerous agencies to the removal of conventional gas vehicles in the next few decades. Surprisingly little focus has been placed on the development of magnetic models to describe these systems. The current work will review the current understanding of surface heterogeneous catalysis across select magnetic surfaces, with attention focused on studies involving extended surfaces, which inherently are more accessible to fundamental analysis than the more applied nanoparticle systems. However, even the most up-to-date magnetic variants of this theory have focused on the tight binding limit of the d-band model. In this limit, the reactivity of the surface is governed by the position of the center of the d-band, and the model does not account for the higher moments of the d-band, such as the width, asymmetry, and modality. A summary of the theory supporting this analysis will be presented, along with a summary of the current literature on this level of analysis. The review will then conclude with a discussion of suggested directions for future investigations.

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First Principles Calculations of the Energetic, Structural, Electronic, and Magnetic Properties of Fe/Ir(100) System

Cited by 3 publications

References 35 publications

Electron Redistribution in Iridium–Iron Dual-Metal-Atom Active Sites Enables Synergistic Enhancement for H₂O₂ Decomposition

Electron Redistribution in Iridium–Iron Dual-Metal-Atom Active Sites Enables Synergistic Enhancement for H₂O₂ Decomposition

Ab initio study of the adsorption of 3d transition metals on Ni(100) surface

The Catalytic Activity of Magnetic Surfaces

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First Principles Calculations of the Energetic, Structural, Electronic, and Magnetic Properties of Fe/Ir(100) System

Cited by 3 publications

References 35 publications

Electron Redistribution in Iridium–Iron Dual-Metal-Atom Active Sites Enables Synergistic Enhancement for H2O2 Decomposition

Electron Redistribution in Iridium–Iron Dual-Metal-Atom Active Sites Enables Synergistic Enhancement for H2O2 Decomposition

Ab initio study of the adsorption of 3d transition metals on Ni(100) surface

The Catalytic Activity of Magnetic Surfaces

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Product

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Electron Redistribution in Iridium–Iron Dual-Metal-Atom Active Sites Enables Synergistic Enhancement for H₂O₂ Decomposition

Electron Redistribution in Iridium–Iron Dual-Metal-Atom Active Sites Enables Synergistic Enhancement for H₂O₂ Decomposition