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Electronic structure and flotation behavior of complex mineral jamesonite 被引量:2
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作者 赵翠华 陈建华 +2 位作者 李玉琼 何茜 吴伯增 《Transactions of Nonferrous Metals Society of China》 SCIE EI CAS CSCD 2015年第2期590-596,共7页
Electronic structures of complex mineral jamesonite were studied using density functional theory method together with their flotation behavior. The flotation behavior ofjamesonite is similar to that of stibnite, indic... Electronic structures of complex mineral jamesonite were studied using density functional theory method together with their flotation behavior. The flotation behavior ofjamesonite is similar to that of stibnite, indicating good floatability at pH below 6 and easy depression with NaOH, especially with lime. In weak alkaline condition, the flotation behavior ofjamesonite is close to that of galena. The coordination structure of Pb for jamesonite is more complex than that for galena. Sb in jamesonite possesses two coordinated modes, whereas Sb of stibnite is only 3-coordinated. Pb in galena is more active than that in jamesonite. Sb (3-coordination) in jamesonite is inactive, in contrast with that in stibnite. However, 4-coordination Sb in jamesonite is more active than 3-coordination Sb. HOMO orbitals of jamesonite and stibnite contain metal atoms, which contribute to the formation of adsorption configuration of CaOH^+ when there is lime; therefore, jamesonite and stibnite are easily depressed by lime. 展开更多
关键词 JAMESONITE electronic structure flotation behavior density functional theory
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Electronic structure and flotation behavior of monoclinic and hexagonal pyrrhotite 被引量:6
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作者 赵翠华 吴伯增 陈建华 《Journal of Central South University》 SCIE EI CAS CSCD 2015年第2期466-471,共6页
Electronic structures of monoclinic and hexagonal pyrrhotite were studied using density functional theory method,together with their flotation behavior. The main contribution of monoclinic pyrrhotite is mainly from Fe... Electronic structures of monoclinic and hexagonal pyrrhotite were studied using density functional theory method,together with their flotation behavior. The main contribution of monoclinic pyrrhotite is mainly from Fe 3d, while that of hexagonal pyrrhotite is from Fe 3d, Fe 3p and S 3s. The hexagonal pyrrhotite is more reactive than monoclinic pyrrhotite because of large density of states near the Fermi level. The hexagonal pyrrhotite shows antiferromagnetism. S—Fe bonds mainly exist in monoclinic pyrrhotite as the covalent bonds, while hexagonal pyrrhotite has no covalency. The main contributions of higest occupied molecular orbital(HOMO) and lowest unoccupied molecular obital(LUMO) for monoclinic pyrrhotite come from S and Fe. The main contribution of HOMO for hexagonal pyrrhotite comes from Fe, while that of LUMO comes from S. The coefficient of Fe atom is much larger than that of S atom of HOMO for hexagonal pyrrhotite, which contributes to the adsorption of Ca OH+ on the surface of hexagonal pyrrhotite when there is lime. As a result, lime has the inhibitory effect on the floatation of hexagonal pyrrhotite and the coefficient of Fe is very close to that of S for monoclinic pyrrhotite. Therefore, the existence of S prevents the adsorption of Ca OH+on the surface of monoclinic pyrrhotite, which leads to less inhibitory effect on the flotation of monoclinic pyrrhotite. 展开更多
关键词 monoclinic pyrrhotite hexagonal pyrrhotite electronic structure flotation behavior density functional theory
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