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

First-principles based models for lateral interactions of adsorbates

Szerző: Michael Rieger
Nyelv: Angol
Kötés: Puha kötésű
Kiadó: Sudwestdeutscher Verlag Fur Hochschulschriften AG
Elérhetőség: Beszállítói készleten
Küldés 5-8 napon belül
27 367 Ft
The adsorption of a molecule from the gas-phase is what is typically referred to as the first step i...

Információk a könyvről

Szerző
Michael Rieger
Nyelv
Angol
Kötés
Könyv - Puha kötésű
Kiadva
2011
oldal
200
EAN
9783838129037
ISBN
3838129032
Enbook ID
07065045
Kiadó
Sudwestdeutscher Verlag Fur Hochschulschriften AG
Súly
299
Méretek
152 x 229 x 12

Teljes leírás

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 the adsorbates in the plane parallel to the surface the lateral interactions. An ideal model would be one whose parameters are derived from a set of calculations on the level of electronic structure theory. In addition, the derived parameters of this model should be chosen such that even in the mesoscopic model all parameters would retain their microscopic meaning. This is the major topic of the thesis presented here. Starting from a simple qualitative model for the description of the interplay between lateral interactions and chemisorption, two limiting cases will be discussed.

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