Selective oxidation of ammonia on RuO2(110)

1D chain of Ru cus sites

We have used a combination of density functional theory (DFT) 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 …

This work has been reported on the Journal of Catalysis [S. Hong, A. Karim, T. S. Rahman, K. Jacobi, G. Ertl, J. Catal. 276 371 (2010)]