Catalytic reduction of NO with NH3 on a Pt(100) surface: Monte Carlo simulations

MATIAS RAFTI Y JOSE LUIS VICENTE

PHYSICAL REVIEW E - STATISTICAL PHYSICS, PLASMAS, FLUIDS AND RELATED INTERDISCIPLINARY TOPICS

American Physical Association

Lugar: Massachusets; Año: 2007 vol. 75 p. 611211 - 611217

1063-651X

We propose a surface reaction model for NO reduction with NH3 on a Pt100 single crystal catalyst surface and we explore it by carrying out Monte Carlo simulations. Our model includes experimentally observed realistic features such as adsorbate-induced surface phase transition, structure-dependent sticking coefficients and reactivity, desorption probabilities, and surface diffusion of adsorbed species. We discuss similarities found while comparing the available experimental data and our model as reactant ratio and temperature vary. Simulations qualitatively reproduce the kinetic oscillations observed in reaction rates and surface coverages. Also, the essential role of the adsorbate-induced phase transition regarding the appearance of kinetic oscillations is discussed. and we explore it by carrying out Monte Carlo simulations. Our model includes experimentally observed realistic features such as adsorbate-induced surface phase transition, structure-dependent sticking coefficients and reactivity, desorption probabilities, and surface diffusion of adsorbed species. We discuss similarities found while comparing the available experimental data and our model as reactant ratio and temperature vary. Simulations qualitatively reproduce the kinetic oscillations observed in reaction rates and surface coverages. Also, the essential role of the adsorbate-induced phase transition regarding the appearance of kinetic oscillations is discussed. and we explore it by carrying out Monte Carlo simulations. Our model includes experimentally observed realistic features such as adsorbate-induced surface phase transition, structure-dependent sticking coefficients and reactivity, desorption probabilities, and surface diffusion of adsorbed species. We discuss similarities found while comparing the available experimental data and our model as reactant ratio and temperature vary. Simulations qualitatively reproduce the kinetic oscillations observed in reaction rates and surface coverages. Also, the essential role of the adsorbate-induced phase transition regarding the appearance of kinetic oscillations is discussed. 3 on a Pt100 single crystal catalyst surface and we explore it by carrying out Monte Carlo simulations. Our model includes experimentally observed realistic features such as adsorbate-induced surface phase transition, structure-dependent sticking coefficients and reactivity, desorption probabilities, and surface diffusion of adsorbed species. We discuss similarities found while comparing the available experimental data and our model as reactant ratio and temperature vary. Simulations qualitatively reproduce the kinetic oscillations observed in reaction rates and surface coverages. Also, the essential role of the adsorbate-induced phase transition regarding the appearance of kinetic oscillations is discussed.