The high toxicity of Pb 2+ is attributed to this metal’s mimicry of calcium in the body and subsequent ability to disrupt enzymes, resulting in protein malfunction that interferes significantly with the processes of the central nervous system. Overall, we conclude that functional groups and defect sites can both contribute to Pb 2+ adsorption and our study provides crucial design principles for improving the UiO-66 MOF performance in toxic Pb 2+ removal from water.Īs a bivalent cation, lead has diverse and extremely detrimental impacts on the body in all quantities. We found that the defects expected to form in an aqueous environment can act as excellent adsorption sites for Pb 2+ and the preferred adsorption geometry is again determined by electrostatic attraction, chelation, and constraints on the Pb 2+ coordination geometry. We additionally explored a novel aspect of Pb 2+ adsorption by UiO-66: the role of missing linker defects that often characterise this MOF.

For these reasons, UiO-66-COO – was identified as the most promising functionalised MOF, consistent with experimental literature. The analysis of Pb 2+ adsorption using functionalised UiO-66 determined that factors such as electrostatic attraction, chelation, and limited constraints on the Pb 2+ coordination geometry lead to enhanced binding affinity. Our benchmarked approach led to a computational model of solvated Pb 2+ (a hemidirected Pb(H 2O) 6 2+ complex) fully consistent with experimental reports. In this article, we gained mechanistic insights into Pb 2+ adsorption using both functionalised and defective UiO-66 by performing density functional theory calculations using cluster models.

Adsorption using metal–organic frameworks (MOFs) such as UiO-66 has shown great promise in remediating water sources contaminated with toxic heavy metals such as Pb 2+, but detailed information about the adsorption process remains limited.

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