Abstract
We show that advances in two fields of computational chemistry, Dynamic Monte Carlo simulations and Density-Functional Theory calculations, are now making it possible to do ab-initio kinetics of realistic surface reactions. We present results of simulations of Temperature-Programmed Desorption experiments of NO reduction to N2 and O2 on the Rh(111) surface. Kinetic parameters were obtained from Density- Functional Theory calculations with the Generalized Gradient Approximation, making this one of the first, and up till now the most complex, example of ab-initio kinetics in heterogeneous catalysis. Top, hcp, and fcc sites are all involved and also lateral interactions are necessary to understand the kinetics of this system.
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Jansen, A.P.J., Hermse, C.G.M., Frechard, F., Lukkien, J.J. (2001). Ab-Initio Kinetics of Heterogeneous Catalysis: NO+N+O/Rh(111). In: Alexandrov, V.N., Dongarra, J.J., Juliano, B.A., Renner, R.S., Tan, C.J.K. (eds) Computational Science — ICCS 2001. ICCS 2001. Lecture Notes in Computer Science, vol 2073. Springer, Berlin, Heidelberg. https://doi.org/10.1007/3-540-45545-0_62
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DOI: https://doi.org/10.1007/3-540-45545-0_62
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