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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。
In order to obtain the oxidation mechanism of pyrite, pyrite and pyrrhotite, the first-principles method was used to study the effect of oxygen molecules on the surface of these three minerals. The calculated results show that the adsorption energy of oxygen molecules on the surface of pyrrhotite is the largest, followed by the adsorption on the surface of pyrite, and the adsorption on the surface of pyrite is the smallest. Oxygen molecules are dissociated on the surface of pyrite, pyrite and pyrrhotite. Oxygen atoms have different bonding structures with the surface atoms of pyrite, white iron ore and pyrrhotite. Because of the large number of atoms interacting with oxygen on the surfaces of pyrite and pyrrhotite, the adsorption of oxygen molecules on the surface of pyrite and pyrrhotite is larger than that of pyrite. The relatively large O-Fe bond layout on the pyrrhotite surface results in the adsorption of oxygen on the pyrrhotite surface more than on the surface of the white iron ore.