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Oxidative Dehydrogenation of Simple Molecules over RuO2(110): Density Functional Theory Calculations

In: High Performance Computing in Science and Engineering, Garching/Munich 2007

Author

Listed:
  • Ari P. Seitsonen

    (CNRS & Université Pierre et Marie Curie, Institut de Minéralogie et de Physique des Milieux Condensés)

  • Herbert Over

    (Physikalisch-Chemisches Institut der Justus-Liebig-Universität Gießen)

Abstract

We use density functional theory to investigate two industrially important oxidation reactions on the RuO2(110) catalyst: NH3 to NO and HCl to Cl2. The calculations bring insight to the high reactivity and selectivity on this substrate, and they support the recent experimental results. In the case of NH3 oxidation the desorption of NO is the rate-determining step of the reaction, due to the high adsorption energy of NO. The oxidation of HCl is characterized by gradual chlorination of the top-most layer of the surface of the catalyst.

Suggested Citation

  • Ari P. Seitsonen & Herbert Over, 2009. "Oxidative Dehydrogenation of Simple Molecules over RuO2(110): Density Functional Theory Calculations," Springer Books, in: Siegfried Wagner & Matthias Steinmetz & Arndt Bode & Matthias Brehm (ed.), High Performance Computing in Science and Engineering, Garching/Munich 2007, pages 187-199, Springer.
    • Handle: RePEc:spr:sprchp:978-3-540-69182-2_15
    DOI: 10.1007/978-3-540-69182-2_15
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