DFT Simulation of Copper Activation of Pyrite Surface

Ming Xiao Wang; Yu Qiong Li

doi:10.4028/www.scientific.net/AMR.1010-1012.1577

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DFT Simulation of Copper Activation of Pyrite Surface

Abstract:

The copper activation mechanism of pyrite surface was simulated by density functional theory (DFT) method. It is shown that copper (Cu) can easily adsorb on pyrite surface, which causes the flotation of pyrite. The adsorbed Cu 3d orbital interacts with surface S 3p orbital forming covalent Cu-S bond. The charge of sulfur dimer increases and the adsorbed Cu is positively charged while the positive charge of surface Fe atom decreased, resulting in the surface capturing electrons from Cu.

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Periodical:

Advanced Materials Research (Volumes 1010-1012)

Pages:

1577-1580

DOI:

https://doi.org/10.4028/www.scientific.net/AMR.1010-1012.1577

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Online since:

August 2014

Authors:

Ming Xiao Wang, Yu Qiong Li*

Keywords:

Copper Adsorption, Density Functional Theory (DFT), Pyrite Surface

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