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

IF 4.4 2区物理与天体物理 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY Results in Physics Pub Date : 2025-02-20 DOI:10.1016/j.rinp.2025.108158

Nelson Naveas , Francisco Javier Fernández-Alonso , Ruth Pulido , Raúl J. Martin-Palma , Jacobo Hernández-Montelongo , Célia T. Sousa , Miguel Manso-Silván

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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.

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本报告介绍了利用密度泛函理论（DFT）与哈伯德 U 和位点间 V 修正（DFT + U + V）对 Fe3O4 (001) 表面进行的第一性原理研究。通过考虑 DFT 和 DFT + U 方法，观察到了半金属性质，而通过应用 DFT + U + V 方法，在费米级产生了明显的间隙，这与表面的绝缘性质一致。此外，还进行了 Cu2+ 吸附模拟，结果表明，U 和 V 参数的加入对于准确模拟吸附过程至关重要，而吸附过程对于催化和环境应用至关重要。这些发现强调了考虑现场和现场间电子相互作用对全面理解过渡金属氧化物表面化学的重要性，并对 Fe3O4 (001) 表面化学的应用产生了影响。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Results in Physics MATERIALS SCIENCE, MULTIDISCIPLINARYPHYSIC-PHYSICS, MULTIDISCIPLINARY

CiteScore

8.70

自引率

9.40%

发文量

754

审稿时长

50 days

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