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O: Oberflächenphysik
O 12: Hauptvortrag
O 12.1: Invited Talk
Tuesday, March 23, 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