First-principles based models for lateral interactions of adsorbates
Michael Rieger
Broschiertes Buch

First-principles based models for lateral interactions of adsorbates

A route towards more realistic models for multiscale simulations of heterogeneous catalysis

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The adsorption of a molecule from the gas-phase is what is typically referred to as the first step in heterogeneously catalyzed processes. The bond strength to the substrate is not only influenced by the formation energy of the surface bond but also by the interactions between neighboring particles. These interactions can have either a stabilizing or destabilizing effect. Quantifying these on a microscopic scale is not always an easy task. It is, therefore, of great importance for model descriptions used in computer simulations for these kind of systems to properly describe the interactions of...