2003/01/30 by Karsten Reuter, Matthias Scheffler · 501 citations
Chemical Engineering · Chemistry · Materials Science · Mathematics · Physics and Astronomy · #Adsorption #Advanced Chemical Physics Studies #Catalysis #Catalysis and Oxidation Reactions #Catalytic Processes in Materials Science #Chemistry #Computational chemistry #Density functional theory #Geometry #Materials science #Mathematics #Organic chemistry #Phase (matter) #Phase diagram #Physical chemistry #Physics #Surface (topology) #Thermodynamics #cond-mat.mtrl-sci
paper · pdf · doi:10.1103/physrevb.68.045407
published in Physical review. B, Condensed matter 68(4) (American Physical Society) · 12 pages including 8 figure files. Submitted to Phys. Rev. B. Related publications can be found at http://www.fhi-berlin.mpg.de/th/paper.html
arxiv created 2003/01/30 · openalex publication_date 2003/07/07 · arxiv updated 2009/11/30 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/05
The phase diagram of surface structures for the model catalyst RuO2(110) in contact with a gas environment of O2 and CO is calculated by density-functional theory and atomistic thermodynamics. Adsorption of the reactants is found to depend crucially on temperature and partial pressures in the gas phase. Assuming that a catalyst surface under steady-state operation conditions is close to a constrained thermodynamic equilibrium, we are able to rationalize a number of experimental findings on the CO oxidation over RuO2(110). We also calculated reaction pathways and energy barriers. Based on the various results the importance of phase coexistence conditions is emphasized as these will lead to an enhanced dynamics at the catalyst surface. Such conditions may actuate an additional, kinetically controlled reaction mechanism on RuO2(110).