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

2010; American Chemical Society; Volume: 114; Issue: 11 Linguagem: Inglês

10.1021/jp911283j

1932-7455

Alberto Roldán, Gerard Novell-Leruth, Josep M. Ricart, Francesc Illas,

Electrocatalysts for Energy Conversion

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 desorption (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 clues about the chemical composition of the particles used in the experiments.