合成多孔材料吸附水中重金属的研究进展

The development of new materials for heavy metal adsorption is a major challenge for wastewater treatment technology. Synthetic porous materials have attracted much attention due to their high adsorption capacity, high selectivity, and flexibility of structural regulation. Represented by inorganic mesoporous materials, metal-organic frameworks and porous organic polymers, the latest achievements in the research of synthetic porous materials as heavy metal adsorbents are introduced in this paper, including the preparation of new materials, methods of structure regulation and adsorption effects. Compared with the commonly used research methods to determine the adsorption mechanism, such as Fourier transform infrared spectroscopy (FT-IR), X-ray photoelectron spectroscopy (XPS), etc., the calculation based on density functional theory (DFT) can be more efficient. Clearly expounding the relationship between adsorption sites and functional groups or atoms in materials has become an important means for in-depth exploration of adsorption mechanisms and interpretation of experimental results. This paper lists the principles of representative functions commonly used in DFT calculations and literature examples applied to the study of synthetic porous adsorbents, including structure optimization, calculation of binding energies, analysis of adsorbent electronic properties, and study of intermolecular interactions. Provide reference for new material development and adsorption mechanism research.