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O: Oberflächenphysik

O 12: Hauptvortrag

O 12.1: Hauptvortrag

Dienstag, 23. März 1999, 09:30–10:15, S10

Results and Challenges in Predictive Calculations for Surface Thermodynamics and Heterogeneous Catalysis ^* — •Catherine Stampfl — Fritz-Haber-Institut der Max-Planck-Gesellschaft, Berlin, Germany

Recent methodological developments afford ab initio (i.e., starting from the self-consistent electronic structure) calculations of poly-atomic systems with meso- and macroscopic proportions, that can include time-scales of seconds and involved statistics. In this talk I will

• present new methodological developments to describe thermodynamics and kinetics of surface phenomena,
• present ab initio results (using density-functional theory) for systems exhibiting hitherto not well understood observations, as for example
  • the (apparent) pressure gap for oxidizing catalytic reactions,
  • certain thermal desorption

^*Work in collaboration with H. J. Kreuzer, H. Pfnür, and M. Scheffler
For more details see:
http://www.fhi-berlin.mpg.de/th/Highlights/january99.html