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Density Functional Theory (DFT) Simulation of Microsurface Properties of FeO

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Materials Processing Fundamentals 2024 (TMS 2024)

Part of the book series: The Minerals, Metals & Materials Series ((MMMS))

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Abstract

Importance of DFT simulation of microsurface properties of FeO in ironmaking research is emphasized, as FeO serves as a limiting factor in the iron reduction process. The interface reaction mechanisms involved in CO reduction of FeO are revealed, adsorption properties are predicted, and crucial parameters such as surface energy and electronic structure are provided. Additionally, the formation modes of defects for various types of atoms are anticipated. These results offer powerful tools and a theoretical foundation for understanding and optimizing the ironmaking process, thereby contributing to increased production efficiency, reduced energy consumption, and the promotion of sustainable development within the iron and steel industry.

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Author information

Authors and Affiliations

  1. University of Science and Technology Bei**g, Bei**g, China

    Hao Wu & Haibin Zuo

Authors
  1. Hao Wu
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  2. Haibin Zuo
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Corresponding author

Correspondence to Haibin Zuo .

Editor information

Editors and Affiliations

  1. Oculatus Consulting, Marietta, GA, USA

    Samuel Wagstaff

  2. Gopher Resource, Tampa, FL, USA

    Alexandra Anderson

  3. Oak Ridge National Laboratory, Oak Ridge, TN, USA

    Adrian S. Sabau

  4. Argonne National Laboratory, Lamont, IL, USA

    Chukwunwike Iloeje

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© 2024 The Minerals, Metals & Materials Society

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Wu, H., Zuo, H. (2024). Density Functional Theory (DFT) Simulation of Microsurface Properties of FeO. In: Wagstaff, S., Anderson, A., Sabau, A.S., Iloeje, C. (eds) Materials Processing Fundamentals 2024. TMS 2024. The Minerals, Metals & Materials Series. Springer, Cham. https://doi.org/10.1007/978-3-031-50184-5_20

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