The steady-state of heterogeneous catalysis, studied by first-principles statistical mechanics

Details The steady-state of heterogeneous catalysis, studied by first-principles statistical mechanics The steady-state of heterogeneous catalysis, studied by first-principles statistical mechanics

2004-08-04

arxiv.org/abs/cond-mat/0408080v1

Phys. Rev. Lett. 93, 116105 (2004)

Physics

Condensed Matter

Materials Science

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

Scientific paper

10.1103/PhysRevLett.93.116105

The turn-over frequency of the catalytic oxidation of CO at RuO2(110) was calculated as function of temperature and partial pressures using ab initio statistical mechanics. The underlying energetics of the gas-phase molecules, dissociation, adsorption, surface diffusion, surface chemical reactions, and desorption were obtained by all-electron density-functional theory. The resulting CO2 formation rate [in the full (T, p_CO, p_O2)-space], the movies displaying the atomic motion and reactions over times scales from picoseconds to seconds, and the statistical analyses provide insights into the concerted actions ruling heterogeneous catalysis and open thermodynamic systems in general.

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