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<p>During the slag-matte separation in low nickel matte smelting, one of the vital reasons for valuable metals losses is the entrainment of molten matte into slag by floating SO<sub>2</sub> bubbles. The density functional theory (DFT) based on first principles was adopted to investigate the interfacial adsorption behavior of low nickel matte main components FeS, Ni<sub>3</sub>S<sub>2</sub>, Cu<sub>2</sub>S and SO<sub>2</sub>, and analyze their adsorption energy, electron transfer and microscopic mechanism. Calculation results indicate that the adsorption energy of SO<sub>2</sub> on hexagonal FeS-001 is −&#xa0;1.35 eV, with a weak covalent interaction present at the interface. The adsorption energy of Ni<sub>3</sub>S<sub>2</sub> toward SO<sub>2</sub>-110 is −&#xa0;7.22 eV, exhibiting the strongest interaction, hybridization occurs between O atoms in SO<sub>2</sub> and S atoms on the surface of Ni<sub>3</sub>S<sub>2</sub>. For cubic Cu<sub>2</sub>S, the adsorption energy of SO<sub>2</sub> is −&#xa0;1.77 eV, and strong interactions are established between O atoms in SO<sub>2</sub> and Cu on the Cu<sub>2</sub>S surface. Adsorptions of three sulfides with SO<sub>2</sub> are all chemical adsorption. Among these, SO<sub>2</sub> exhibits significantly higher adsorption energy on Ni<sub>3</sub>S<sub>2</sub> than FeS and Cu<sub>2</sub>S, facilitating the entrainment of Ni<sub>3</sub>S<sub>2</sub> into slag by SO<sub>2</sub> bubbles and thus, causing nickel loss. These findings offer a theoretical foundation for reducing valuable metal losses and optimizing smelting processes.</p>

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The Interfacial Adhesion Behaviors of Sedimentation Zone in Flash Smelting Based on DFT Calculation: (Part I)—The Adhesion Mechanisms of SO2 Adhesion to FeS, Ni3S2 and Cu2S

  • 期刊论文

  • 发表日期：

    2026年2月11日

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  • Guohua Wang,
  • Yuxiang He,
  • Yaru Cui,
  • Xiaoming Li,
  • Shufeng Yang,
  • Yongkun Yang,
  • Haifeng Hui

摘要

During the slag-matte separation in low nickel matte smelting, one of the vital reasons for valuable metals losses is the entrainment of molten matte into slag by floating SO2 bubbles. The density functional theory (DFT) based on first principles was adopted to investigate the interfacial adsorption behavior of low nickel matte main components FeS, Ni3S2, Cu2S and SO2, and analyze their adsorption energy, electron transfer and microscopic mechanism. Calculation results indicate that the adsorption energy of SO2 on hexagonal FeS-001 is − 1.35 eV, with a weak covalent interaction present at the interface. The adsorption energy of Ni3S2 toward SO2-110 is − 7.22 eV, exhibiting the strongest interaction, hybridization occurs between O atoms in SO2 and S atoms on the surface of Ni3S2. For cubic Cu2S, the adsorption energy of SO2 is − 1.77 eV, and strong interactions are established between O atoms in SO2 and Cu on the Cu2S surface. Adsorptions of three sulfides with SO2 are all chemical adsorption. Among these, SO2 exhibits significantly higher adsorption energy on Ni3S2 than FeS and Cu2S, facilitating the entrainment of Ni3S2 into slag by SO2 bubbles and thus, causing nickel loss. These findings offer a theoretical foundation for reducing valuable metal losses and optimizing smelting processes.