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Selective oxidation of ammonia on RuO(110): A combined DFT and KMC study

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Jacobi,  Karl
Physical Chemistry, Fritz Haber Institute, Max Planck Society;

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Ertl,  Gerhard
Physical Chemistry, Fritz Haber Institute, Max Planck Society;

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Citation

Hong, S., Karim, A., Rahman, T. S., Jacobi, K., & Ertl, G. (2010). Selective oxidation of ammonia on RuO(110): A combined DFT and KMC study. Journal of Catalysis, 276(2), 371-381. doi:10.1016/j.jcat.2010.09.029.


Cite as: http://hdl.handle.net/11858/00-001M-0000-0011-29E1-1
Abstract
We have used a combination of density functional theory (OFT) and kinetic Monte Carlo (KMC) simulations to calculate the reaction rates for the selective oxidation of ammonia on RuO2(110) Our KMC simulations of 18 reactions among NHx(x-0-3) and OHx(x-0-2) species on RuO2(110) show 93% selectivity for NO in close agreement with experiment (~ 95%) The chief factor in the high selectivity for NO on the RuO2(110) surface is the significantly reduced N diffusion (via N blocking) caused by various intermediates present on the RuO2(110) surface which severely inhibits the recombination rate of N + N → N-2 but interfere far less with that of N + O → NO owing to the nearby availability of O from dissociation of O-2.