Screening of MnO₂ with desired facet and its behavior in highly selective adsorption of aqueous Pb (II): Theoretical and experimental studies

In this study, Density Functional Theory (DFT) calculations and experimental methods were adopted to evaluate MnO₂ with 5 different facets for their selective adsorption of Pb (II) from wastewater containing Cd (II), Cu (II), Pb (II), and Zn (II). The DFT calculations were performed to screen the selective adsorption capability of the facets and demonstrated that the MnO₂ (3 1 0) facet has an excellent performance in selective adsorption of Pb (II) among all facets. The validity of DFT calculations was verified by comparing with the experimental results. MnO₂ with different facets was prepared in a controlled manner and the characterizations confirmed that the lattice indices of the fabricated MnO₂ have the desired facets. Adsorption performance experiments illustrated a high adsorption capacity (320.0 mg/g) on the (3 1 0) facet MnO₂. The selectivity of adsorption of Pb (II) was 3–32 times greater than that of the other coexisting ions, i.e., Cd (II), Cu (II), and Zn (II)), which is consistent with results of the DFT calculations. Furthermore, results of DFT calculations on adsorption energy, charge density difference, and projected density of states (PDOS) showed that the adsorption of Pb (II) on the MnO₂ (3 1 0) facet is non-activated chemisorption. This study shows that it is feasible to use DFT calculations to quickly screen suitable adsorbents for environmental applications.