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<p>The gas–slag interface and the slag–metal interface are the main locations where the physico-chemical reactions of desulfurization in iron metallurgy take place. In the present research, the kinetic process of desulfurization at the two-phase interface was studied using the ab initio and classical molecular dynamics methods. First, at the gas–slag interface, the results show that the diffusion coefficients are in the order of <i>D</i><sub>Mn</sub> &gt; <i>D</i><sub>O</sub> &gt; <i>D</i><sub>Si</sub>. The S<sub>2</sub> molecules in the atmosphere are absorbed by the slag interface, whereas the Mn-termination layer is more likely to attract S<sub>2</sub> molecules compared to the O-termination layer, which forms a Mn-S bond with S at the interface. For the charge and valence of sulfur, the gradual decrease in valence is due to the conversion of sulfur from the gaseous S<sub>2</sub> molecule to the Mn-S bond. Second, sulfur atoms in the metal liquid will spontaneously diffuse from the metal liquid to the slag–metal interface and form Mn-S bonds. Redox reactions of metal elements will also occur at the slag–metal interface. Bader analysis shows an increase in the valence of iron and a decrease in the valence of manganese and sulfur at the interface, further demonstrating the interaction reactions at the slag–metal interface from a computational microscopic perspective.</p>

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Desulfurization Kinetics Study of Gas–Slag–Metal Interface: Density Functional Theory and Molecular Dynamics Simulations

  • 期刊论文

  • 发表日期：

    2025年8月28日

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  • Xiaobo He,
  • Lijun Wang

摘要

The gas–slag interface and the slag–metal interface are the main locations where the physico-chemical reactions of desulfurization in iron metallurgy take place. In the present research, the kinetic process of desulfurization at the two-phase interface was studied using the ab initio and classical molecular dynamics methods. First, at the gas–slag interface, the results show that the diffusion coefficients are in the order of DMn > DO > DSi. The S2 molecules in the atmosphere are absorbed by the slag interface, whereas the Mn-termination layer is more likely to attract S2 molecules compared to the O-termination layer, which forms a Mn-S bond with S at the interface. For the charge and valence of sulfur, the gradual decrease in valence is due to the conversion of sulfur from the gaseous S2 molecule to the Mn-S bond. Second, sulfur atoms in the metal liquid will spontaneously diffuse from the metal liquid to the slag–metal interface and form Mn-S bonds. Redox reactions of metal elements will also occur at the slag–metal interface. Bader analysis shows an increase in the valence of iron and a decrease in the valence of manganese and sulfur at the interface, further demonstrating the interaction reactions at the slag–metal interface from a computational microscopic perspective.