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  X-ray Absorption Near-Edge Structure (XANES) at the O K-Edge of Bulk Co3O4: Experimental and Theoretical Studies

Kenmoe, S., Douma, D. H., Raji, A. T., M’Passi-Mabiala, B., Götsch, T., Girgsdies, F., et al. (2022). X-ray Absorption Near-Edge Structure (XANES) at the O K-Edge of Bulk Co3O4: Experimental and Theoretical Studies. Nanomaterials, 12(6): 921. doi:10.3390/nano12060921.

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 Creators:
Kenmoe, Stephane1, Author
Douma, Dick Hartmann2, Author
Raji, Abdulrafiu Tunde3, 4, Author
M’Passi-Mabiala, Bernard2, 5, Author
Götsch, Thomas6, Author              
Girgsdies, Frank6, Author              
Knop-Gericke, Axel6, 7, Author              
Schlögl, Robert6, 7, Author              
Spohr, Eckhard1, 8, Author
Affiliations:
1Department of Chemistry, University of Duisburg-Essen, Universitätsstr. 2, 45141 Essen, Germany, ou_persistent22              
2Groupe de Simulations Numériques en Magnétisme et Catalyse, Faculté des Sciences et Techniques, Université Marien Ngouabi, Brazzaville B.P. 69, Congo, ou_persistent22              
3Department of Physics, College of Science, Engineering and Technology (CSET), University of South Africa (UNISA), Corner of Christiaan de Wet Road & Pioneer Avenue, Florida 1709, South Africa, ou_persistent22              
4National Institute of Theoretical and Computational Sciences (NITheCS), University of South Africa (UNISA), Preller St., Muckleneuk, Pretoria 0002, South Africa, ou_persistent22              
5Unité de Recherche en Matériaux et Energies, Institut National de Recherche en Sciences Exactes et Naturelles, Brazzaville B.P. 2400, Congo, ou_persistent22              
6Inorganic Chemistry, Fritz Haber Institute, Max Planck Society, ou_24023              
7Department of Heterogeneous Reactions, Max Planck Institute for Chemical Energy Conversion, Stiftstraße 34-36, 45470 Mülheim an der Ruhr, Germany, ou_persistent22              
8Center of Computational Sciences and Simulation, University of Duisburg-Essen, 45141 Essen, Germany, ou_persistent22              

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 Abstract: We combine theoretical and experimental X-ray absorption near-edge spectroscopy (XANES) to probe the local environment around cationic sites of bulk spinel cobalt tetraoxide (Co3O4). Specifically, we analyse the oxygen K-edge spectrum. We find an excellent agreement between our calculated spectra based on the density functional theory and the projector augmented wave method, previous calculations as well as with the experiment. The oxygen K-edge spectrum shows a strong pre-edge peak which can be ascribed to dipole transitions from O 1s to O 2p states hybridized with the unoccu- pied 3d states of cobalt atoms. Also, since Co3O4 contains two types of Co atoms, i.e., Co3+ and Co2+, we find that contribution of Co2+ ions to the pre-edge peak is solely due to single spin-polarized t2g orbitals (dxz, dyz, and dxy) while that of Co3+ ions is due to spin-up and spin-down polarized eg orbitals (dx2−y2 and dz2 ). Furthermore, we deduce the magnetic moments on the Co3+ and Co2+ to be zero and 3.00 μB respectively. This is consistent with an earlier experimental study which found that the magnetic structure of Co3O4 consists of antiferromagnetically ordered Co2+ spins, each of which is surrounded by four nearest neighbours of oppositely directed spins.

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Language(s): eng - English
 Dates: 2022-03-062022-02-012022-03-082022-03-10
 Publication Status: Published online
 Pages: 10
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.3390/nano12060921
 Degree: -

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Title: Nanomaterials
  Abbreviation : Nanomater.
Source Genre: Journal
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Publ. Info: Basel, Schweiz : MDPI
Pages: 10 Volume / Issue: 12 (6) Sequence Number: 921 Start / End Page: - Identifier: ISSN: 2079-4991
CoNE: https://pure.mpg.de/cone/journals/resource/2079-4991