Kinetic Monte Carlo modeling of CO desorption and adsorption on Pd(110) surface
作者： Minja Myyryläinen , Tapio T. Rantala
DOI: 10.1016/J.CATTOD.2004.09.073
关键词: Surface diffusion 、 Desorption 、 Thermodynamics 、 Sticking coefficient 、 Activation energy 、 Kinetic Monte Carlo 、 Adsorption 、 Thermal desorption spectroscopy 、 Chemistry 、 Physical chemistry 、 Surface reconstruction
摘要: Abstract Desorption and adsorption of carbon monoxide on Pd(110) is modeled simulated, aiming at gaining atomic level understanding experimentally observed rates. The model parameters are fitted to reproduce the temperature programmed desorption spectra molecular beam surface scattering data. turns out be best described as thermally activated, activation energy depending detailed nearest neighbor site occupation configuration. For a good fit, induced reconstruction needs included in model. Also, with precursor state included. However, diffusion was not found essential. With these ingredients coverage dependent sticking coefficient can successfully simulated range from 300 500 K. Furthermore, saturation coverage—temperature dependence correctly predicted balance between simultaneous desorption.
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