# A Density Functional Theory Study on the Effects of Silver Doping on the Properties and Flotation Behavior of Jamesonite

## TL;DR

This study uses computational methods to explore how adding silver to jamesonite affects its chemical properties and ability to recover metals through flotation.

## Contribution

The novel contribution is the use of density functional theory to show how silver doping enhances collector molecule interactions on jamesonite surfaces.

## Key findings

- Silver atoms in jamesonite form strong covalent bonds with sulfur atoms in the mineral lattice.
- Silver-doped jamesonite shows stronger adsorption of DDTC collector molecules compared to pure jamesonite.
- Silver doping increases the reactivity of jamesonite by altering electronic configurations and enhancing π-backbonding interactions.

## Abstract

Silver (Ag) is a precious and valuable metal, and it has many carrier minerals. Through LA-ICP-MS analysis, it was found that jamesonite not only contains lead (Pb) and antimony (Sb) as precious metals but also trace amounts of Ag. In practice, the flotation method is generally used to recover these metals. This paper employs density functional theory calculations to demonstrate that after Ag doping in jamesonite, the Ag atoms exist in the lattice channels of jamesonite, and they form strong covalent bonds with the S atoms, resulting in strong interactions. When Ag is doped in the channels, the adsorption of sodium diethyldithiocarbamate (DDTC) as a collector on the Ag-doped jamesonite surface is the strongest, while that of butyl xanthate is the weakest. The adsorption interactions on the Ag-doped jamesonite surface are also stronger than on pure jamesonite. Coordination chemistry studies reveal that Ag+ undergoes a transition from a d10 to a d9s1 electronic configuration when incorporated into jamesonite, which increases its reactivity by generating unpaired electrons available for π-backbonding with collector molecules. Furthermore, owing to the high polarizability of Ag, the presence of Ag atoms alters the electronic environment of the surrounding Pb atoms, which enhances the π-backbonding interactions between the adsorbate reagent molecules and the Ag active sites. The research results are of great significance for the efficient recovery of Ag-containing jamesonite and provide a reference for the study of the properties of Ag-doped minerals.