Computational modeling predicts the stability of both Pd <sup>+</sup> and Pd <sup>2+</sup> ion-exchanged into H-CHA
Jeroen Van der Mynsbrugge, Martin Head‐Gordon, Alexis T. Bell
Abstract
in the zeolite environment is an interesting contrast with its rareness in molecular Pd compounds. Nonetheless, a detailed analysis of the electronic structure shows that predicted Pd oxidation states are consistent with chemical intuition for all complexes investigated in this study. We also discuss the potential ambiguity in Pd characterization provided by typical experimental techniques such as XANES, EXAFS and UV-VIS, and highlight the need for additional EPR spectroscopy studies to further elucidate the initial Pd speciation in zeolites for PNA applications.
Topics & Concepts
Stability (learning theory)IonPhysicsChemistryComputer scienceQuantum mechanicsMachine learningChemical Synthesis and CharacterizationNanomaterials for catalytic reactionsRadioactive element chemistry and processing