Dresden 2003 – wissenschaftliches Programm

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O: Oberflächenphysik

O 2: Hauptvortrag Reuter

O 2.1: Hauptvortrag

Montag, 24. März 2003, 10:15–11:00, HSZ/02

Surface phase diagrams, oxide formation and catalysis - insights from "ab initio thermodynamics and statistics" — •Karsten Reuter — Fritz-Haber-Institut, Faradayweg 4-6, 14195 Berlin

Most applications like e.g. catalysis require microscopic surface knowledge at atmospheric pressures and temperatures often higher than 300K. Such conditions can be modeled by a suitable combination of density-functional theory with concepts from statistical mechanics, i.e. by considering free energy and entropy contributions. Surface phase diagrams based on ab initio thermodynamics give insight into the surface structure over the whole (T,p)-space from ultrahigh vacuum to technologically relevant conditions, while Monte-Carlo simulations employing DFT-parametrized lattice gas hamiltonians give information about the mesoscopic adsorbate distribution. Ranging from high pressure surface phases and phase transitions to catalytically-interesting gas phase conditions a wide spectrum of topics may this way be addressed, in particular if supplemented by relevant energy barriers.

K. Reuter and M. Scheffler, Phys. Rev. B 65, 035406 (2002); Phys. Rev. Lett. (submitted), cond-mat/0211602.