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Thermal desorption is the final step within the catalytic reaction of gasses on solid surfaces, being also of great interest for studying fundamental properties of adsorbates and surfaces. The understanding of the behavior of adsorbates on substrates is a crucial prerequisite for gaining deeper insight in more complex (collective) phenomena. In this book, a novel Kinetic Monte Carlo (KMC) simulation scheme for studying thermal desorption processes is introduced. It allows the computation of ab initio desorption spectra for known interaction parameters (which can be extracted from experiments or appropriate first principle calculation methods). The simulation scheme is applied to a large variety of non-trivial desorption problems. The well understood 2D (quasi-)equilibrium desorption scenarios act as model cases and demonstrate the suitability of the simulation for studying thermal desorption scenarios. Desorption situations governed by kinetically limited adsorbate diffusion and weak, long-ranged or non-linear adsorbate-adsorbate interactions, desorption from (nano-)structured surfaces and desorption of adsorbate mixtures are investigated using the simulation and discussed on a broader theoretical basis. The experimental Temperature Programmed Desorption (TPD) spectra of several systems showing non-trivial desorption features are reproduced quantitatively using the simulation.
This book is designed for physicists and chemists working (experimentally or theoretically) in the field of adsorption and thermal desorption of adsorbate particles on solid surfaces. The basics of the Kinetic Monte Carlo method and the necessary expansions for studying desorption scenarios are discussed in detail. The book should also help to shed light on possible physical reasons for experimentally observed, non-trivial desorption features.
