Effect of surface nanostructure on temperature programmed reaction spectroscopy: First-principles kinetic Monte Carlo simulations of CO oxidation at RuO2(110)

Abstract

Using the catalytic CO oxidation at RuO2(110) as a showcase, we employ first-principles kinetic Monte Carlo simulations to illustrate the intricate effects on temperature programmed reaction spectroscopy data brought about by the mere correlations between the locations of the active sites at a nanostructured surface. Even in the absence of lateral interactions, this nanostructure alone can cause inhomogeneities that cannot be grasped by prevalent mean-field data analysis procedures, which thus lead to wrong conclusions on the reactivity of the different surface species.

4 pages including 3 figures; related publications can be found at http://www.fhi-berlin.mpg.de/th/th.html

References in corpus (3)

• First-principles kinetic Monte Carlo simulations for heterogeneous catalysis, applied to the CO oxidation at RuO2(110)
• The steady-state of heterogeneous catalysis, studied by first-principles statistical mechanics
• Comparison of the full-potential and frozen-core approximation approaches to density-functional calculations of surfaces

Cited by in corpus (5)

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• Effects of diffusion and particle size in a kinetic model of catalyzed reactions
• Phase transitions and crossovers in reaction-diffusion models with catalyst deactivation