Infrared And Raman Diagnostic Modeling Of Phosphate Adsorption On Ceria Nanoparticles

This study investigates the interaction of phosphates with cerium dioxide (CeO₂) nanoparticles, which are promising nanozymes with various biological activities. Using ab initio lattice-dynamics calculations, the research predicts the infrared (IR) and Raman spectral signatures of adsorbed phosphate species on CeO₂ surfaces. The findings reveal that phosphates strongly adsorb to CeO₂ in stable configurations, with 5-fold coordinated P species potentially representing a stable intermediate in phosphate scavenging. Characteristic spectral fingerprints of phosphate species are identified between 500 and 1500 cm⁻¹, with diagnostic P-O stretching modes between 650 and 700 cm⁻¹. This work aids in the experimental characterization of phosphate speciation and its impact on the performance of ceria nanozymes.