To investigate the essential difference in the water adsorption on the hydrophobic galena (PbS) and hydrophilic pyrite (FeS2) surfaces, a single, mono-, and multilayer water adsorptions on the PbS and FeS2(100) surfaces have been simulated by means of density functional theory. The calculated results show that the water molecule adsorption on the hydrophobic PbS surface is via a hydrogen bond between the S and H atom and on the hydrophilic FeS2 surface is mainly via the interaction between surface Fe and the water O atom. On the galena surface, the hydrogen bond effect of multilayer water weakens the S···H bond interaction and leads to the galena surface being hydrophobic. For the pyrite surface, the hydrogen bond effect of the multilayer water enhances the activity of the O 2p orbital and favors the interaction of the O 2p and Fe 3d eg orbital, which results in the pyrite surface being hydrophilic and undergoing a greater relaxation. These variations may have a great influence on the subsequent interfaci...

Comparison of Multilayer Water Adsorption on the Hydrophobic Galena (PbS) and Hydrophilic Pyrite (FeS2) Surfaces: A DFT Study

Adsorption of ethyl xanthate on ZnS(110) surface in the presence of water molecules: A DFT study

The effect of water molecules on the thiol collector interaction on the galena (PbS) and sphalerite (ZnS) surfaces: A DFT study

Controllable incorporation of oxygen in MoS2 for efficient adsorption of Hg2+ in aqueous solutions.

A review of atomistic simulation methods for surface physical-chemistry phenomena applied to froth flotation

First-principles calculations are performed to investigate the relaxation and electronic properties of sulfide minerals surfaces (MoS2, Sb2S3, Cu2S, ZnS, PbS and FeS2) in presence of H2O molecule. The calculated results show that the structure and electronic properties of sulfide minerals surfaces have been influenced in presence of H2O molecule. The adsorption of the flotation reagent at the interface of mineral-water would be different from that of mineral surface due to the changes of surface structures and electronic properties caused by H2O molecule. Hence, the influence of H2O molecule on the reaction of flotation reagent with sulfide mineral surface will attract more attention.

DFT calculation on relaxation and electronic structure of sulfide minerals surfaces in presence of H2O molecule

http://www.ysxbcn.com/down/2014/02_en/27-p0491.pdf

Cui-hua Zhao

Papers

DFT calculation on relaxation and electronic structure of sulfide minerals surfaces in presence of H2O molecule

Density functional theory study on natural hydrophobicity of sulfide surfaces

Study of H2O adsorption on sulfides surfaces and thermokinetic analysis

Electronic structure and flotation behavior of complex mineral jamesonite