New insights into the capture performance and mechanism of hazardous metals Cr³⁺ and Cd²⁺ onto an effective layered double hydroxide based material

The phosphonate functionalized layered double hydroxide constructed through intercalation reaction, and efficiently applied to capture toxicant metal ions. The characterization results indicated that the functionalized composite with many functional groups has adsorption potential to heavy metals. The strong chelation of the phosphonate groups with heavy metal ions proved it an excellent adsorbent leading to a maximum adsorption capacity of 156.95 mg/g (Cr³⁺) and 198.34 mg/g (Cd²⁺) separately. The data of kinetics and isotherm revealed that the chelating adsorption was dominated by chemisorption and monolayer interaction. Notably, the spent adsorbent presented satisfactory reusability after six cycles. Furthermore, the Forcite simulation with the CLAYFF-CVFF force field implied that the critical mechanism for modifiers and the surface sites of the interlayer is electrostatic interaction. Our in-depth exploration in terms of the weak interactions not only demonstrated the strength and nature but also provided a novel way to intuitively capture the type of interactions that occurred around interesting regions. In the end, we made detailed investigations on the chelation mechanism, and the covalent nature played a leading role in the binding interaction. This work provides a valuable strategy for researchers to design novel materials in practice.