DFT study the adsorption of ethyl xanthate on the S-site of Cu-activated sphalerite (1?1?0) surface in the presence of water molecule

摘要

The research investigates whether the copper activation of sphalerite can result in the adsorption of xanthate on the S-site of sphalerite surface at the atomic level. The adsorption of ethyl xanthate (EX) molecule on the un-activated and Cu-activated sphalerite (1?1?0) surface in the presence of water molecule was conducted by using the density functional theory (DFT). The DFT results showed that there was little chemical interaction between EX and S atom of the un-activated sphalerite (1?1?0) surface. However, the copper activation of sphalerite changed the properties of S atom by inducing a strong covalent interaction between EX and the S atom. The EX molecule did not only adsorbed on the metal atom, but also adsorbed on the S-site.