Atomic Model of Gold Adsorption onto the Pyrite Surface with DFT Study

Adsorption mineralization of gold is an important mechanism under epigenetic and low temperature conditions. In this paper, a plane-wave pseudopotential method based on density functional theory (DFT) used to explore the adsorption surface pyrite. Among three surfaces pyrite, energies (100), (111), (210) are 1.0508, 1.5337, 1.8255 J∙m2, respectively, (100) most stable in thermodynamic state. The capacities atoms different (−2.68 eV) > (111) (−1.67 (−0.84 eV). Mulliken analysis indicates that charge transfer occurs after onto pyrite (210), iron oxidized with reduction sulfur atoms. states (PDOS) shows 5d orbital Fermi energy level atom active capacity greater than atom, formed between which leads being able be stably deposited (210).