Dual reverse spill-over: Microkinetic simulations of the CO oxidation on Pd nanocatalysts

Simulations of cluster-based catalytic oxidation of CO were performed using a dual reverse spill-over microkinetic model (DRSO-MK simulations) in order to improve the description and understand the underlying physics of the experimental turn-over data. The description of mass-selected Pd13 TOF profiles as a function of mole fraction was reproduced to an excellent level at a range of temperatures. The DRSO-MK model was extended to produce predictions of reactants which are both mobile on the support, illustrating the predictive power of the model and the importance of support interactions in the accurate modelling of cluster-based nanocatalysts.