Density Functional Theory (DFT) Simulation of Microsurface Properties of FeO
摘要
Importance of DFT simulation of microsurface properties of FeO in ironmaking research is emphasized, as FeO serves as a limiting factor in the ironIron 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 ironIron and steel industry.