| Cite this article as: Wu De-Bao,Tang Yun,Li Guo-Hui,Wu Bo,Nie Guang-Hua. Studies of electronic structures and stabilities of Co-, Ni- and As-doped gold-loaded pyrites from density functional theory [J]. J. At. Mol. Phys.(原子与分子物理学报), 2025, 42: 016004 (in Chinese) |
| Studies of electronic structures and stabilities of Co-, Ni- and As-doped gold-loaded pyrites from density functional theory |
| Hits 85 Download times 26 Received:April 10, 2023 Revised:April 29, 2023 |
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| DOI
10.19855/j.1000-0364.2025.016004 |
| Key Words
Gold-bearing pyrite Doping Density Functional Theory Oxidation pretreatment |
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| Abstract
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| Co, Ni and As doped pyrite crystals have different physical properties that affect their gold-bearing properties and oxidation behavior. In this paper, CASTEP software based on density functional theory was used to investigate the electronic structures of Co, Ni and As doped gold-bearing pyrites and to analyze their stabilities accordingly. Combining the semiconductor type and energy analysis, the order of stability of gold-bearing pyrites with different crystal defects is Fe32S63AsAu< Fe32S64Au< Fe31S64CoAu< Fe31S64NiAu, i.e. As-substituted gold-bearing pyrite is more susceptible to oxidation during oxidation pretreatment. This study can further explain the oxidation pretreatment pattern of gold-bearing pyrites with crystal defects in micro-dipping gold ores. |
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