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.
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Seitsonen, A.P., Over, H. (2009). Oxidative Dehydrogenation of Simple Molecules over RuO2(110): Density Functional Theory Calculations. In: Wagner, S., Steinmetz, M., Bode, A., Brehm, M. (eds) High Performance Computing in Science and Engineering, Garching/Munich 2007. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-540-69182-2_15
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DOI: https://doi.org/10.1007/978-3-540-69182-2_15
Publisher Name: Springer, Berlin, Heidelberg
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