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Surface electronic structure of Ni-doped Fe3O4(001)


Taskin, Mert; Novotny, Zbynek; Comini, Nicolo; Diulus, J Trey; Hengsberger, Matthias; Krüger, Peter; Osterwalder, Jürg (2023). Surface electronic structure of Ni-doped Fe3O4(001). Physical review B, 108(15):155403.

Abstract

Magnetite (Fe3O4) doped with earth-abundant metals has emerged as a promising catalyst material, with Ni-doped magnetite (Ni/Fe3O4) being a cost-effective, durable, and highly active material for photocatalytic and electrochemical water oxidation. While previous studies have investigated the incorporation of Ni atoms into Fe3O4 single-crystalline surfaces using surface science characterization methods and density functional theory calculations, an experimental study is still required to understand the impact of Ni incorporation on the electronic structure of Ni/Fe3O4 systems. To address this, we employed angle-resolved photoemission spectroscopy, analyzed within the one-step model of photoemission by a real-space multiple scattering code to investigate the electronic structure of the reconstructed magnetite surface. Moreover, the half-metal to semiconductor phase transition upon Ni incorporation is reflected in an almost complete disappearance of states near the Fermi level. Finally, we report on the systematic changes in the unoccupied states observed with the increasing amount of Ni dopant. These findings offer insights into the influence of Ni incorporation on the electronic structure of Ni/Fe3O4, which can link to an increased catalytic activity.

Abstract

Magnetite (Fe3O4) doped with earth-abundant metals has emerged as a promising catalyst material, with Ni-doped magnetite (Ni/Fe3O4) being a cost-effective, durable, and highly active material for photocatalytic and electrochemical water oxidation. While previous studies have investigated the incorporation of Ni atoms into Fe3O4 single-crystalline surfaces using surface science characterization methods and density functional theory calculations, an experimental study is still required to understand the impact of Ni incorporation on the electronic structure of Ni/Fe3O4 systems. To address this, we employed angle-resolved photoemission spectroscopy, analyzed within the one-step model of photoemission by a real-space multiple scattering code to investigate the electronic structure of the reconstructed magnetite surface. Moreover, the half-metal to semiconductor phase transition upon Ni incorporation is reflected in an almost complete disappearance of states near the Fermi level. Finally, we report on the systematic changes in the unoccupied states observed with the increasing amount of Ni dopant. These findings offer insights into the influence of Ni incorporation on the electronic structure of Ni/Fe3O4, which can link to an increased catalytic activity.

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Additional indexing

Item Type:Journal Article, refereed, original work
Communities & Collections:07 Faculty of Science > Physics Institute
Dewey Decimal Classification:530 Physics
Scopus Subject Areas:Physical Sciences > Electronic, Optical and Magnetic Materials
Physical Sciences > Condensed Matter Physics
Language:English
Date:2 October 2023
Deposited On:24 Oct 2023 11:06
Last Modified:27 Jun 2024 03:32
Publisher:American Physical Society
ISSN:2469-9950
OA Status:Hybrid
Publisher DOI:https://doi.org/10.1103/physrevb.108.155403
Project Information:
  • : FunderUniversität Zürich
  • : Grant ID
  • : Project Title
  • : FunderPaul Scherrer Institut
  • : Grant ID
  • : Project Title
  • : FunderH2020
  • : Grant ID801459
  • : Project TitleFP-RESOMUS - Fellowship Program of the NCCR MUST (National Competence Center for Research in Molecular Ultrafast Science and Technology) and the Cluster of Excellence RESOLV
  • Content: Published Version
  • Language: English
  • Licence: Creative Commons: Attribution 4.0 International (CC BY 4.0)