为了获得黄铁矿、白铁矿和磁黄铁矿的氧化机制，采用第一性原理方法研究氧分子与这三种矿物表面的作用。计算结果表明：氧分子在磁黄铁矿表面的吸附能最大，在白铁矿表面的吸附能次之，在黄铁矿表面的吸附能最小。氧分子在黄铁矿、白铁矿和磁黄铁矿表面都发生了解离。氧原子与黄铁矿、白铁矿和磁黄铁矿的表面原子具有不同的键合结构。由于白铁矿和磁黄铁矿表面与氧作用的原子数较多，因此，氧分子在白铁矿和磁黄铁矿表面的吸附能比在黄铁矿表面的吸附能大。磁黄铁矿表面相对较大的O—Fe键布局值导致氧分子在磁黄铁矿表面的吸附能比在白铁矿表面的吸附能大。
The interaction of O2 with pyrite, marcasite and pyrrhotite surfaces was studied using first-principle calculations to obtain the oxidization mechanisms of these minerals. The results show that the adsorption energy of O2 on pyrrhotite surface is the largest, followed by that on marcasite surface and then pyrite surface. O2 molecules adsorbed on pyrite, marcasite and pyrrhotite surfaces are all dissociated. The oxygen atoms and surface atoms of pyrite, marcasite and pyrrhotite surfaces have different bonding structures. Due to more atoms on pyrrhotite and marcasite surfaces interaction with oxygen atoms, the adsorption energies of O2 on pyrrhotite and marcasite surfaces are larger than that on pyrite surface. Larger values of Mulliken populations for O?Fe bond of pyrrhotite surface result in relative larger adsorption energy compared with that on marcasite surface.
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