| 引用本文格式: 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., 2025, 42(1): 016004 (in Chinese) 吴德宝,唐云,李国辉,吴波,聂光华. 基于密度泛函理论研究Co、Ni、As掺杂载金黄铁矿的电子结构和稳定性 [J]. 原子与分子物理学报, 2025, 42(1): 016004] |
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| 基于密度泛函理论研究Co、Ni、As掺杂载金黄铁矿的电子结构和稳定性 |
| Studies of electronic structures and stabilities of Co-, Ni- and As-doped gold-loaded pyrites from density functional theory |
| 摘要点击 150 全文点击 78 投稿时间：2023-04-10 修订日期：2023-04-29 |
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| DOI编号
10.19855/j.1000-0364.2025.016004 |
| 中文关键词
载金黄铁矿 掺杂 密度泛函理论 氧化预处理 |
| 英文关键词
Gold-bearing pyrite Doping Density Functional Theory Oxidation pretreatment |
| 基金项目
国家自然科学基金项目(编号:51864010);贵州省科技计划项目(编号:黔科合基础[2017]1404);黔科合平台人才项目(编号:[2018]5781) |
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| 中文摘要
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| Co、Ni、As掺杂的黄铁矿晶体具有不同物理性质，会影响其载金性能和氧化行为。论文基于密度泛函理论计算，采用了CASTEP软件对载金黄铁矿以及不同晶体缺陷的载金黄铁矿进行模拟计算，以研究Co、Ni、As掺杂载金黄铁矿的电子结构，并据此分析其稳定性。综合半导体类型和能量分析，不同晶体缺陷的载金黄铁矿稳定性顺序为：Fe32S63AsAu< Fe32S64Au< Fe31S64CoAu< Fe31S64NiAu，即As取代的载金黄铁矿在氧化预处理时更容易被氧化。该研究可以进一步解释微细浸染型金矿中具有晶体缺陷的载金黄铁矿氧化预处理规律。 |
| 英文摘要
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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. |
