Computational modeling of cetyl phosphate adsorption on magnesite (104) surface

•Adsorption and bonding mechanisms of cetyl phosphate to magnesite were studied.•Density functional theory (DFT) calculations were performed.•The binuclear complex was the most favorable adsorption configuration. Recovery of magnesite requires a selective separation process from its associated minerals. In previous studies, we reported some results on flotation of magnesite using cetyl phosphate as a novel anionic collector. As a continuation, density functional theory (DFT) calculations were performed to determine the adsorption and bonding mechanisms of cetyl phosphate on the magnesite surface. The results confirmed that the most favorable adsorption configuration of cetyl phosphate on magnesite (104) surface is the binuclear complex. Our findings provide evidence of electron transfer between the O and Mg atoms, which constitute a contribution to an improved understanding of the mechanism of cetyl phosphate adsorption on the magnesite surface.