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In our work, density functional theory (DFT) is used to investigate the multiphase interface interactions between metal sulfide minerals and iron/sulfur-oxidizing microorganisms. The DFT results reveal that during the sulfide ore bioleaching process, the thermodynamically preferred adsorption site for bacteria is the Fe site, μ-S0, and Fe(III)-6H2O can promote the dissolution of minerals, and the electron transfer is from CuFeS2 or Sb2S3 to FeS2. This research reveals the multiphase interface interaction mechanisms during the bioleaching process and provides a theoretical basis for the industrial application of metal sulfide ore bioleaching.

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Study of Multiphase Interface Interaction Mechanisms During Bioleaching by DFT: A New Perspective

  • 会议论文

  • 发表日期：

    2025年

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  • Xing-fu Zheng,
  • Jin-lan Xia,
  • Zhen-yuan Nie,
  • Hong-chang Liu

摘要

In our work, density functional theory (DFT) is used to investigate the multiphase interface interactions between metal sulfide minerals and iron/sulfur-oxidizing microorganisms. The DFT results reveal that during the sulfide ore bioleaching process, the thermodynamically preferred adsorption site for bacteria is the Fe site, μ-S0, and Fe(III)-6H2O can promote the dissolution of minerals, and the electron transfer is from CuFeS2 or Sb2S3 to FeS2. This research reveals the multiphase interface interaction mechanisms during the bioleaching process and provides a theoretical basis for the industrial application of metal sulfide ore bioleaching.