Lead (Pb)-containing solids are vital to a number of industrial processes and frequently find use in batteries, sensors, and as catalysts for large-scale chemical manufacturing. Despite the practical utility of many Pb-containing materials, the presence of Pb in modern water supply infrastructure has proven problematic. In particular, the release of Pb from Pb-based water pipes, pipe fittings, and solders into municipal drinking-water carries the potential for serious public-health consequences. As these pipes age, Pb-rich mineral deposits, or scales, form along the surface of the pipe’s interior. Here we investigate the thermodynamics of Pb scale surface transformations using a DFT + solvent ion model. Our analysis provides us with a tool to link atomistic structure to i) specific electronic states and ii) the thermodynamics of Pb2+ release from surfaces of variable size and geometry. We assess the release of Pb2+ for a wide range of pH values in PbCO3-constituted surfaces, quantifying the favorability of Pb2+ dissolution with respect to environmental pH. Furthermore, our results can be used to enhance synthetic techniques involving Pb2+-containing materials or used to provide insight into the initial stages of solid decomposition.

First principles modeling of lead dissolution thermodynamics in PbCO3

ACS Spring Meeting 2021

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.