The Oxidation Mechanism of Pyrites and the Sustainable Exploration of the Mineral Resources - The Computational Chemistry Contribution

A society of low carbon, energy efficiency, sustainable, and competitive economy needs critical raw materials for its development. The mining activity for extracting many future-bearing metals bumps into these challenges. The fundamental knowledge of many geochemical, environmental, and physical chemical phenomena is the key to broadening the possible technological solutions looking for sustainable development. A recurring problem in the mining of non-ferrous metals associated with sulfide minerals is their natural oxidation process that can potentially hazard the environment. It is called Acid Mine Drainage (AMD) and it is difficult to be mitigated. This is an example where fundamental knowledge of the surface phenomenon is barely known. Herein, the oxidation mechanism of the pyrite, arsenopyrite, and chalcopyrite at their interface with an aqueous solution is discussed. We have emphasized the contributions provided by computer simulations to this important issue combined with the experimental observations. The message is that the chemical process and the mineral - aqueous solution interfaces are still not completely known, and they are fundamental to the endeavor of sustainable mining.