First-Principles Theory of Surface Thermodynamics and Kinetics

Understanding the complex behavior of particles at surfaces requires detailed knowledge of both macroscopic and microscopic processes that take place; also certain phenomena 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.