Theoretical Simulation of Temperature Programmed Desorption of Molecular Oxygen on Isolated Au Nanoparticles from Density Functional Calculations and Microkinetics Models

A microkinetic model has been developed to describe the evolution of atomic and molecular oxygen on a variety of Au nanoparticles with rate constants derived from density functional calculations. Simulated thermal programmed desoption (TPD) curves are also presented and compared with recent experimental results for Au nanoparticles supported on silica. The present calculations confirm that TPD temperature peaks depend on the particle size, in agreement with experiment, and provide some Cities about the chemical composition of the particles used in the experiments.