Electron-Scale Insights into the Single and Coadsorption Cd(II) Behaviors of a Metal-Nonmetal-Modified Titanium Dioxide

Metal (Fe) and nonmetal (P) were used to modify TiO2, and then, several functional groups such as P-O, P=O, Fe-O, and -OH were introduced on its surface to enhance the adsorption capacity for Cd(II), which could reach 121 mg/g. According to the experimental analysis of adsorption performance, chemical adsorption dominates the adsorption process, and the adsorption capacity increases with increasing temperature within a certain range. The results of competitive adsorption experiments showed that both Pb(II) and Cu(II) affect the adsorption of Cd(II) and that the adsorption order of P-Fe-TiO2 for heavy metal ions is Pb II > Cd II > Cu II . We further investigated the adsorption mechanism of P-Fe-TiO2 for Cd(II) and the reasons for the difference in competitive adsorption and used DFT calculations to confirm the experimental results. In the analysis of binding energy and frontier molecular orbitals (FMOs), we confirmed that charge transfer occurred during the adsorption process, so chemical reactions occurred. The binding energy of P-Fe-TiO2 and Pb(II) is the largest. The results of the competitive adsorption experiment also confirmed that the adsorbent has the greatest effect on Pb. Mulliken analysis was used to identify the best binding site on the adsorbent. The results of electrostatic potential, total potential, and differential charge analysis further prove the conclusions described above.