A study on the broken mechanism and surface reactivity of pyrite crystal
The anisotropy,fracturing mechanism,and surface reactivity of pyrite crystal have been studied by using the density functional theory,broken bond parameters and crystal structure analysis.The results show that there are Fe—S and S—S bonds in pyrite crystals,and the bond energy of the Fe—S bond is greater than that of the S—S bond.The relationship between the surface energy of crystal plane and the density of broken bond is not obvious because of different strengths of the Fe—S bond and the S—S bond.By introducing the chemical bond energy parameter,it is obtained that the broken energy density of the crystal surface is more suitable for analyzing the fracturing mechanism of pyrite crystals and predicting the surface energy of pyrite.Then,the surface energies of the(100),(111),(210),and(110)planes of pyrite and the increasing tendency of difficulty for the occurrence of the crystal broken of pyrite have been explained from the perspective of crystal chemistry.The coordination properties of sites on common exposed surfaces of pyrite have also been determined.On the basis above,it is found that the sites on the surface of pyrite with low coordination numbers have relatively strong activities.The mechanisms of good floatability of gold-bearing pyrite and different oxidization properties of different pyrite crystal planes have been explained from the perspective of crystal chemistry.
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