The results of UV-vis spectra indicate that, DMDC has a stronger capacity of complex with Cu2+ than Zn2+, Fe2+. FTIR analysis shows that when the minerals are pre-treated by DMDC, BX can co-adsorb on the chalcopyrite surface, however, less BX species adsorb on sphalerite and marmatite surfaces. Analyses of group electro negativity calculation show that, compared with BX, the DMDC has stronger effects on the two minerals (chalcopyrite and sphalerite). The adsorption energy calculated also indicates a stronger interaction between DMDC and chalcopyrite (1 1 2) (?240.38 kJ/mol) than that of sphalerite (1 1 0) (?81.65 kJ/mol). The adsorption of DMDC on mineral surface occurs through the strong interaction of the S 3p orbital with the 3p, 3d orbital of Cu and 3d orbital of Zn atom. The electrons transfer from the Cu, Zn to S atom, respectively.