[Au(CN)2]—Adsorption on a Graphite (0001) Surface: A First Principles Study

Gold is mainly present in the form of [Au(CN)2]− during the cyanide leaching process, and this [Au(CN)2]− can be adsorbed by graphite in carbonaceous gold ore resulting in preg-robbing gold. In order to clarify the adsorption mechanism between the [Au(CN)2]− and graphite, the interaction between the [Au(CN)2]− and graphite (0001) surface was studied using density functional theory (DFT). The distance between [Au(CN)2]− and graphite (0001) decreased from (4.298–4.440 Å) to (3.123–3.343 Å) after optimization, and the shape of [Au(CN)2]− and graphite (0001) obviously changed from straight to curved, which indicated that the [Au(CN)2]− had been adsorbed on the graphite (0001) surface. A partial densities of state (PDOS) analysis revealed that there was little change in the delocalization and locality of the PDOS on the graphite (0001) surface after adsorption. However, the valence bands of the Au 5d orbital, C 2p orbital, and N 2p orbital near the Fermi level moved slightly towards lower energy levels; therefore, the adsorption configuration was stable. An analysis of the Mulliken charge population indicated that the Au, N, and C in [Au(CN)2]− obtained 0.26, 0.18, 0.04 electrons after adsorption, respectively, while C(surf) lost 0.03 electrons. [Au(CN)2]− changed to a conductor from an insulator after adsorption. Taking into account the surface electrical properties of [Au(CN)2]− and graphite (0001), there was still a slight electrostatic adsorption between them. The analysis of adsorption energy, electronic structure, PDOS, electron density, Mulliken charge population, and Mulliken bond population revealed that [Au(CN)2]− could be adsorbed to the graphite (0001) surface; the adsorption was a type of physical adsorption (including electrostatic adsorption) and mainly occurred on the two C≡N. These results contributed to the understanding of the mechanisms involved in preg-robbing gold formation by graphite and the optimization of this process during cyanide leaching