Mechanism and Kinetics-Guided Discovery of Nanometal Scissors to Cut Phosphoester Bonds

Nanomaterials (NMs) that catalytically cut phosphoester bonds are of interest in pure chemistry and importance in developing frontier technologies toward gene editing, disease therapy, and environment recovery. However, a universal theory guiding the discovery of such NM catalysts is still lacking. As a result, the current research of these catalysts is mainly limited to NMs consisting of high-valent metal ions. In this work, the mechanisms and kinetics, activity descriptor, and theoretical models for predicting the catalytic activities of arbitrary metal and metal-oxide NMs in the hydrolysis of organophosphates have been studied by density functional theory calculations as well as experiments. The results will provide a systematic understanding of the previously reported NM catalysts, and they will provide theoretical guidelines for further optimization and screening of these catalysts. Using the model, the catalytic activity of Ru nanoparticles, which have high chemical stability and biocompatibility, will be discovered, opening the door to developing the catalysts based on noble metals. The results are expected to inspire the research of new NM catalysts with potential in various frontier biochemical and biomedical applications.