CAJ | 학술논문

采用SEM、XPS检测手段和前线轨道理论计算，对碱性环境下的黄铁矿表面反应机理进行研究。结果表明，黄铁矿中的S、Fe、Cu原子由晶格跃迁到表面，并氧化形成硫酸盐、氢氧化物、单质S或S8。随着处理时间的增加，黄铁矿表面氧化产物明显增多，在处理4 h后，黄铁矿表面已经完全被氧化。黄铁矿中Cu原子进入晶格后，改变了HOMO轨道中Fe、S原子电子得失能力（反应活性），但对LUMO轨道的原子性质变化影响不大。在氧化过程中，Fe、S原子更易与氧作用，其次为Cu原子。这也可以解释黄铁矿表面先出现铁、硫化合物，之后才发现有铜的产物的现象。
채용SEM、XPS검측수단화전선궤도이론계산，대감성배경하적황철광표면반응궤리진행연구。결과표명，황철광중적S、Fe、Cu원자유정격약천도표면，병양화형성류산염、경양화물、단질S혹S8。수착처리시간적증가，황철광표면양화산물명현증다，재처리4 h후，황철광표면이경완전피양화。황철광중Cu원자진입정격후，개변료HOMO궤도중Fe、S원자전자득실능력（반응활성），단대LUMO궤도적원자성질변화영향불대。재양화과정중，Fe、S원자경역여양작용，기차위Cu원자。저야가이해석황철광표면선출현철、류화합물，지후재발현유동적산물적현상。
The surface mechanism of pyrite in alkaline environment was investigated by SEM,XPS and frontier orbital theory calculation.The results reveal that S,Fe,Cu atoms of pyrite crystal structure shifted into the surface and were oxidized to sulfate,hydroxide and sulphur.The oxidation products on the surface of pyrite increased with processing time.Pyrite surface was totally oxidized after 4 hours.Cu substitution in pyrite crystal structure changed receiving and losing electron between Fe and S atoms in HOMO orbital.As a result,the oxidation of Fe and S atoms are more easily than Cu atom.That may explain the experimental phenomenon that iron and sulfur compounds first appeared and then copper oxidation products are discovered on the pyrite surface.