Sulfide minerals are the primary natural sources of many elements that are critical for advanced technologies and the energy transition, including rare earth elements and non-ferrous metals such as copper, silver, and platinum. The growing global demand for these strategic elements has intensified the need for sustainable mining processes and effective mitigation of environmental impacts associated with mineral extraction and waste disposal. Over the past 12 years, we have investigated sulfide minerals and their reactivity using computational and theoretical approaches, aiming to understand key processes at the atomic scale. These include the electronic and structural properties of sulfide systems, acid rock drainage, surface oxidation mechanisms, phase transformations and leaching behavior. In this presentation, we will discuss recent advances from our group, focusing on the oxidation mechanisms of chalcopyrite, the structural and thermodynamic properties of pyrrhotite, and the emergence of naturally occurring two dimensional sulfide materials, which show promising potential for technological applications such as covellite, tochilinite and chalcocite.
Prof. Dr. Hélio A. Duarte: is a Full Professor at the Federal University of Minas Gerais. He earned his Ph.D. in Theoretical Chemistry from the Université de Montréal in 1997 and specializes in computational chemistry, density functional theory (DFT), materials science, and inorganic chemistry. His research focuses on modeling the structure and reactivity of molecules and materials, particularly in catalysis, mineral processing, and environmental chemistry. Prof. Duarte has published extensively in international scientific journals and is recognized as a leading researcher in theoretical and computational chemistry.
Sulfide minerals are the primary natural sources of many elements that are critical for advanced technologies and the energy transition, including rare earth elements and non-ferrous metals such as copper, silver, and platinum. The growing global demand for these strategic elements has intensified the need for sustainable mining processes and effective mitigation of environmental impacts associated with mineral extraction and waste disposal. Over the past 12 years, we have investigated sulfide minerals and their reactivity using computational and theoretical approaches, aiming to understand key processes at the atomic scale. These include the electronic and structural properties of sulfide systems, acid rock drainage, surface oxidation mechanisms, phase transformations and leaching behavior. In this presentation, we will discuss recent advances from our group, focusing on the oxidation mechanisms of chalcopyrite, the structural and thermodynamic properties of pyrrhotite, and the emergence of naturally occurring two dimensional sulfide materials, which show promising potential for technological applications such as covellite, tochilinite and chalcocite.
Prof. Dr. Hélio A. Duarte: is a Full Professor at the Federal University of Minas Gerais. He earned his Ph.D. in Theoretical Chemistry from the Université de Montréal in 1997 and specializes in computational chemistry, density functional theory (DFT), materials science, and inorganic chemistry. His research focuses on modeling the structure and reactivity of molecules and materials, particularly in catalysis, mineral processing, and environmental chemistry. Prof. Duarte has published extensively in international scientific journals and is recognized as a leading researcher in theoretical and computational chemistry.
