New Materials Institute, University of Nottingham, Ningbo 315100, China; Department of Chemical and Environmental Engineering, University of Nottingham Ningbo China, Ningbo 315100, China.
New Materials Institute, University of Nottingham, Ningbo 315100, China; Department of Chemical and Environmental Engineering, University of Nottingham Ningbo China, Ningbo 315100, China; Key Laboratory of Carbonaceous Wastes Processing and Process Intensification of Zhejiang Province, Ningbo 315100, China.
Chemosphere. 2023 Oct;337:139239. doi: 10.1016/j.chemosphere.2023.139239. Epub 2023 Jun 26.
In this study, Density Functional Theory (DFT) calculations and experimental methods were adopted to evaluate MnO 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 MnO (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. MnO with different facets was prepared in a controlled manner and the characterizations confirmed that the lattice indices of the fabricated MnO have the desired facets. Adsorption performance experiments illustrated a high adsorption capacity (320.0 mg/g) on the (3 1 0) facet MnO. 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 MnO (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.
在这项研究中，采用密度泛函理论（DFT）计算和实验方法来评估具有 5 种不同晶面的 MnO 对废水中 Cd(II)、Cu(II)、Pb(II)和 Zn(II)的选择性吸附 Pb(II)的性能。DFT 计算用于筛选晶面的选择性吸附能力，并证明 MnO(310)晶面在所有晶面中具有优异的选择性吸附 Pb(II)的性能。DFT 计算的有效性通过与实验结果进行比较得到验证。以可控的方式制备了具有不同晶面的 MnO，并通过特征分析证实了所制备的 MnO 的晶格指数具有所需的晶面。吸附性能实验表明，(310)晶面 MnO 的吸附容量高达 320.0mg/g。Pb(II)的吸附选择性是其他共存离子（即 Cd(II)、Cu(II)和 Zn(II)）的 3-32 倍，这与 DFT 计算结果一致。此外，DFT 计算对吸附能、电荷密度差和投影态密度（PDOS）的结果表明，Pb(II)在 MnO(310)晶面的吸附是非活性化学吸附。这项研究表明，使用 DFT 计算快速筛选适用于环境应用的合适吸附剂是可行的。
