A theoretical study on the interaction of sulfhydryl surfactants with a covellite (0 0 1) surface

Ab initio calculations were performed to study the interaction of different sulfhydryl surfactants such as 1,1,1-butanetrithiol, diethyl dithiocarbamate and ethyl xanthate with a covellite (0 0 1) surface. Calculations showed that 1,1,1-butanetrithiol interacts more strongly than diethyl dithiocarbamate or ethyl xanthate, which makes it a promising collecting candidate for covellite flotation. Different covellite cluster models were tested and a suitable cluster model for the local adsorption studies is proposed.