by Nelson Naveas, Francisco Javier Fernández-Alonso, Ruth Pulido, Raúl J. Martin-Palma, Jacobo Hernández-Montelongo, Célia T. Sousa and Miguel Manso-Silván
Abstract:
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.
Reference:
Nelson Naveas, Francisco Javier Fernández-Alonso, Ruth Pulido, Raúl J. Martin-Palma, Jacobo Hernández-Montelongo, Célia T. Sousa and Miguel Manso-Silván, “DFT + U + V approach to Fe3O4 (001): Insights into surface chemistry and Cu2+ adsorption”, Results in Physics, vol. 70, pp. 108158.
Bibtex Entry:
@article{naveas_dft_2025,
title = {{DFT} + {U} + {V} approach to {Fe3O4} (001): {Insights} into surface chemistry and {Cu2}+ adsorption},
volume = {70},
issn = {2211-3797},
shorttitle = {{DFT} + {U} + {V} approach to {Fe3O4} (001)},
url = {https://www.sciencedirect.com/science/article/pii/S221137972500052X},
doi = {10.1016/j.rinp.2025.108158},
abstract = {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.},
urldate = {2025-08-01},
journal = {Results in Physics},
author = {Naveas, Nelson and Fernández-Alonso, Francisco Javier and Pulido, Ruth and Martin-Palma, Raúl J. and Hernández-Montelongo, Jacobo and Sousa, Célia T. and Manso-Silván, Miguel},
month = mar,
year = {2025},
keywords = {Density functional theory, DFT + U, Magnetite (FeO), DFT + U + V},
pages = {108158},
file = {ScienceDirect Full Text PDF:E:\Usuarios\Administrator\Zotero\storage\VQBAT5QS\Naveas et al. - 2025 - DFT + U + V approach to Fe3O4 (001) Insights into surface chemistry and Cu2+ adsorption.pdf:application/pdf;ScienceDirect Snapshot:E:\Usuarios\Administrator\Zotero\storage\S93PYPPX\S221137972500052X.html:text/html},
}