Microkinetic simulations of the oxidation of CO on Pd based nanocatalysis: A model including co-dependent support interactions

Christopher J. Harding, Sebastian Kunz, Vahideh Habibpour, Ulrich Heiz

Research output: Contribution to journalArticlepeer-review

15 Scopus citations

Abstract

The catalysed oxidation of CO using mass-selected Pd13 clusters supported on thin MgO films was modelled using a microkinetic simulation of the reaction. The model of the system includes reverse spill-over calculations which were intrinsically incorporated into the formulation of the kinetics. The spill-over model is based on a capture-zone approach including a co-dependence on the variables of the kinetic equations. The experimental values were determined using dual pulsed-molecular beam measurements and recorded at a range of temperatures. The experiment allowed the turn-over frequency and reaction probability to be determined as a function of mole fraction. Comparison of the kinetic model with the experimental data gives excellent agreement and strongly highlights the importance of substrate effects. In particular, the origin of the low temperature catalysis of the Pd clusters is elucidated. The model allows the mole fraction and temperature dependent values such as the sticking coefficients for these clusters to be predicted.

Original languageEnglish
Pages (from-to)5875-5881
Number of pages7
JournalPhysical Chemistry Chemical Physics
Volume10
Issue number38
DOIs
StatePublished - 2008
Externally publishedYes

Fingerprint

Dive into the research topics of 'Microkinetic simulations of the oxidation of CO on Pd based nanocatalysis: A model including co-dependent support interactions'. Together they form a unique fingerprint.

Cite this