Reaction mechanism of ammonia oxidation over RuO2(110): A combined theory/experiment approach

Summary, in English

Combining state-of-the-art density functional theory (DFT) calculations with high resolution core level shift spectroscopy experiments we explored the reaction mechanism of the ammonia oxidation reaction over RuO2(1 1 0). The high catalytic activity of RuO2(1 1 0) is traced to the low activation energies for the successive hydrogen abstractions of ammonia by on-top O (less than 73 kJ/mol) and the low activation barrier for the recombination of adsorbed O and N (77 kJ/mol) to form adsorbed NO. The NO desorption is activated by 121 kJ/mol and represents therefore the rate determining step in the ammonia oxidation reaction over RuO2 (1 1 0). (C) 2009 Elsevier B.V. All rights reserved.

• Author: A. P. Seitsonen; D. Crihan; M. Knapp; Andrea Resta; Edvin Lundgren; Jesper N Andersen; H. Over
• Department/s: Synchrotron Radiation Research
• Publishing year: 2009
• Language: English
• Pages: 113-116
• Publication/Series: Surface Science
• Volume: 603
• Issue: 18
• Links: http://dx.doi.org/10.1016/j.susc.2009.07.025
• Document type: Journal article
• Publisher: Elsevier
• Topic: Atom and Molecular Physics and Optics
• Keywords: chemical reaction; Surface; Catalysis; Models of surface chemical reactions; calculations; Synchrotron radiation photoelectron spectroscopy; Density functional; Ruthenium; ruthenium dioxide; Ammonia; ammonia; oxidation
• Status: Published
• ISBN/ISSN/Other: ISSN: 0039-6028