Modeling the environmental stability of FeS2 nanorods, using lessons from biomineralization

Previous experimental studies have indicated that the controlled formation of anisotropic pyrite nanoparticles, such as nanorods or nanowires, is dependent on the right combination of solution chemistry and temperature. Similarly, the morphology of the individual nanocrystals during intracellular biomineralization of single nanocrystals has been attributed to the local environmental conditions, as well as the species of the micro-organism. Although there are obvious similarities, using the lessons from biomineralization to assist the laboratory synthesis of anisotropic pyrite nanostructures, and in the anticipation of environmental stability, requires a more detailed understanding of the role played by individual environmental parameters. In the present study we use a multi-scale thermodynamic model, combined with parameters obtained from first principles calculations, to investigate the formation and stability of pyrite nanorods as a function of temperature and chemical environment. The results of our systematic modeling of parameter space predict that the morphology of pyrite nanorods grown in the laboratory, or associated with biomineralization, is more likely to be a function of surface ligands and the biology of the organisms than a function of simpler environmental parameters such as temperature, pressure, concentration of sulfur and adsorption of water.