Towards a first-principles theory of surface thermodynamics and kinetics

Abstract

Understanding of the complex behavior of particles at surfaces requires detailed knowledge of both macroscopic and microscopic processes that take place; also certain processes depend critically on temperature and gas pressure. To link these processes we combine state-of-the-art microscopic, and macroscopic phenomenological, theories. We apply our theory to the O/Ru(0001) system and calculate thermal desorption spectra, heat of adsorption, and the surface phase diagram. The agreement with experiment provides validity for our approach which thus identifies the way for a predictive simulation of surface thermodynamics and kinetics.

4 pages including 3 figures. Related publications can be found at http://www.fhi-berlin.mpg.de/th/paper.html

References in corpus (5)

• Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems using density-functional theory
• Density-functional theory calculations for poly-atomic systems: Electronic structure, static and elastic properties and ab initio molecular dynamics
• Structure and stability of a high-coverage (1x1) oxygen phase on Ru(0001)
• Theoretical study of O adlayers on Ru(0001)
• Study of CO Oxidation over Ru(0001) at High Gas Pressures

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