ICAMS / Interdisciplinary Centre for Advanced Materials Simulation

Publications

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

M. Rieger, J. Rogal, K. Reuter.

Physical Review Letters, 100, 016105, (2008)

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.


DOI: 10.1103/PhysRevLett.100.016105
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