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DFT + U + V approach to Fe3O4 (001): Insights into surface chemistry and Cu2+ adsorption

Publicado en:Results in Physics. 70 - 2025-03-01 70(), DOI: 10.1016/j.rinp.2025.108158

Autores: Naveas N; Fernández-Alonso FJ; Pulido R; Martin-Palma RJ; Hernández-Montelongo J; Sousa CT; Manso-Silván M

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Resumen

In this report, a first-principles investigation of the Fe3O4 (001) surface using Density Functional Theory (DFT) with Hubbard U and inter-site V corrections (DFT + U + V) is presented. By considering the DFT and DFT + U approaches, a semi-metallic nature is observed, while by applying the DFT + U + V method, a pronounced gap is created at the Fermi level, in agreement with the insulating nature of the surface. Furthermore, Cu2+ adsorption simulations were performed, revealing that the incorporation of both U and V parameters is crucial for accurately modeling the adsorption processes, which are essential for catalysis and environmental applications. These findings highlight the importance of considering both on-site and inter-site electron interactions to achieve a comprehensive understanding of the surface chemistry of transition metal oxides, with an impact on applications of the Fe3O4 (001) surface chemistry.

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