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Atomic-Scale Investigations of the Interaction Between Oxygen and (Fe3O4) (1 1 1) Surface

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Abstract

The interaction between O2 and magnetite (Fe3O4) (1 1 1) surface is investigated using density functional theory (DFT). The calculated results show that O2 perpendicular to the Fetet-terminated and parallel to the Feoct-terminated are the two of the most stable configurations, which is converted to a similar structure after optimization. The adsorbed O2 gains charges from the nearest Fe atom, while the Fe atom gets compensation from the surface. Further analysis of two stable structures show that there is a strong interaction between O2 and Fe3O4 (1 1 1) surface, and the O–O bond is elongated and weakened after adsorption.

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Acknowledgements

The authors would like to acknowledge the financial support of the Natural Science Foundation of China (51675245).

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  1. School of Mechanical Engineering, Jiangsu University, Zhenjiang, 212013, People’s Republic of China

    Feng Zhou, Ming Zhang, Zhou Pu & Boquan Li

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  1. Feng Zhou
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Zhou, F., Zhang, M., Pu, Z. et al. Atomic-Scale Investigations of the Interaction Between Oxygen and (Fe3O4) (1 1 1) Surface. Trans Indian Inst Met 74, 1713–1719 (2021). https://doi.org/10.1007/s12666-021-02270-1

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