Electronic structure and flotability of gold-bearing pyrite: A density functional theory study
Electronic structure and flotability of gold-bearing pyrite: A density functional theory study
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含金黄铁矿的电子结构和可浮性：密度泛函理论研究
DOI：
10.1007/s11771-017-3640-4
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发表时间：
2017-11
期刊：
影响因子：
--
通讯作者：
Shuming Wen
中科院分区：
文献类型：
--
作者：
Dan Liu;Yijie Wang;Yongjun Xian;Shuming Wen
金在黄铁矿中的不同掺入量及其对黄铁矿的几何结构、电子结构和可浮性的影响。利用密度泛函理论（DFT）对黄铁矿进行了理论研究和充分讨论。计算。结合能表明，在不存在的情况下，金极有可能通过结合到间隙点阵位而存在于黄铁矿中。杂质。由于Au的加入，S-Fe键和S-S键的共价水平发生了变化，并且。发现在黄铁矿中形成Au - s键和Au - fe键的反键，改变了黄铁矿的自然可浮性，将Au杂质能级引入能带，导致黄铁矿的半导体型转变，计算出的带隙值表明，Au的掺入显著降低了黄铁矿的半导体型。提高了黄铁矿浮选过程中二氧原的形成和吸附稳定性。DOS结果表明，该方法具有良好的稳定性。黄铁矿的抑制难度等级依次为Fe32S63As < Fe32S64 < Fe32S63AsAu < Fe32S64Au。
Various incorporation of Au in pyrite and its effects on the geometrical structure, electronic structure and flotability of.pyrite were theoretically investigated and fully discussed by performing density functional theory (DFT). The calculated.incorporation energy shows that gold would most likely exist in pyrite via incorporating into interstitial lattice sites in the absence of.As impurity. As a result of incorporated Au, the covalence levels of the S—Fe and S—S bonds are changed, and the tonicity of.Au—S bonds and antibonding of Au—Fe bonds are found to form in the pyrite, which would change the natural flotability of pyrite..The Au impurity energy levels are introduced into the energy band and result in the transformation of pyrite semiconductivity type..The calculated band-gap value suggests that the incorporated Au significantly decreases pyrite semiconductivity level, which.enhances the formation and the adsorption stability of dixanthogen during pyrite flotation. The DOS results reveal that the stability.and depression difficulty level of pyrites increases in the following order: Fe32S63As < Fe32S64 < Fe32S63AsAu < Fe32S64Au.
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DOI：
--
发表时间：
2000
期刊：
The Chinese Journal of Nonferrous Metals
影响因子：
--
作者：
C. Jian
通讯作者：
C. Jian
影响因子：
3.3
作者：
Pranjit Hazarika;B. Mishra;S. S. Chinnasamy-S.;H. Bernhardt
通讯作者：
Pranjit Hazarika;B. Mishra;S. S. Chinnasamy-S.;H. Bernhardt
影响因子：
1.8
作者：
Y. Tomm;R. Schieck;K. Ellmer;S. Fiechter
通讯作者：
Y. Tomm;R. Schieck;K. Ellmer;S. Fiechter
影响因子：
5.8
作者：
R. Large;L. Danyushevsky;Chris Hollit;V. Maslennikov;S. Meffre;Sarah E. Gilbert;S. Bull;R. Scott
通讯作者：
R. Large;L. Danyushevsky;Chris Hollit;V. Maslennikov;S. Meffre;Sarah E. Gilbert;S. Bull;R. Scott
影响因子：
5
作者：
Deditius, Artur P.;Reich, Martin;Ewing, Rodney C.
通讯作者：
Ewing, Rodney C.