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

被引：1
|
作者：
吴德宝 [1 ]
唐云 [1 ,2 ]
李国辉 [3 ]
吴波 [1 ]
聂光华 [1 ,2 ]
机构：
[1] 贵州大学矿业学院
[2] 贵州省非金属矿产资源综合利用重点试验室
[3] 紫金矿业集团股份有限公司
来源：
原子与分子物理学报 | 2025年 / 42卷 / 01期
关键词：
载金黄铁矿; 掺杂; 密度泛函理论; 氧化预处理;
D O I：
10.19855/j.1000-0364.2025.016004
中图分类号：
TD981 [黑色金属矿产];
学科分类号：
摘要：
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：Fe32S63AsAu32S64Au31S64CoAu31S64NiAu,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.
引用
收藏
页码：151 / 161
页数：11
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