This meeting will be the fifth in the "Catalysis from first Principles" series, and will follow successful workshops in Magleas, Denmark (1999 and 2004), Lyon (2000) and Vienna (2002).

Invited Speakers include: Frank Abild-Pedersen, Jesper Andersen, Thomas Bligaard, Charles T. Campbell, Giancarlo Cicero, Michel Daage, Olaf Deutschmann, André Fielicke, Axel Gross, Peijun Hu, Stephen Jenkins, Dieter M. Kolb, Florian Mittendorfer, Joachim Paier, Thomas Risse, Jutta Rogal, Jan Rossmeisl, Jens Rostrup-Nielsen, Joachim Sauer, Philippe Sautet, William F. Schneider, and W. Henry Weinberg.

A small meeting with about 40-45 participants, in the approximate ratio theory:experiment:industry 2:1:1, is envisaged.

The meeting will run for three and a half days, begining at 2:00 p.m. on the 11th of Septemeber and ending at ~12:00 noon on September the 14th.

Please note that there is a CONFERENCE FEE of 200 EUR. Besides the conference material it covers lunches, as well as the poster session buffet and the conference dinner.

Scientific Objectives

The properties of surfaces and the processes that occur on them are relevant to many aspects of daily life and scientific endeavor. The efficiency of numerous heterogeneous catalysts and electrochemical devices depends directly, for example, on reactions that occur at precious metal surfaces. The key to future advances in these areas is to understand surface processes at the atomic level.

One way to reach this understanding is through "first-principles" simulations and indeed such simulations have now reached a state of maturity such that they can contribute toward the development of new catalysts or make faithful predictions about any number of surface properties. Increasingly such first-principles electronic structure approaches are being combined with techniques from statistical mechanics and thermodynamics in order to understand the statistical mechanical interplay of the (typically) many elementary reaction steps that take place "in concert" on the surface of a working (heterogeneous) catalyst. The power of this combined, multiscale modeling, approach is also increasingly being exploited to make predictions about the properties of catalytic substrates at the high pressures and temperatures at which the majority of catalytic processes operate. Successfully combining these techniques and in so doing "bridging" the often-discussed pressure and materials gaps that separate the atomic zero-temperature zero-pressure regime of electronic structure calculations from the more realistic conditions of industrial catalysis remains one of the grand challenges of catalysis research.

It is an aim of this workshop to bring together leading experts and practitioners from the electronic structure theory and statistical mechanics communities to discuss the prospects and potential for further coupling of these approaches leading to future "first principles catalytic design". Further, since there is an often symbiotic relationship between experiment and theory in this area, with many sophisticated experimental surface probes relying on theoretical modeling for their quantitative interpretation, experimental surface science and catalysis practitioners will also attend.

Some of the objectives of this meeting are: (i) to review and discuss the current status of and future prospects for applying ab initio and statistical mechanics approaches to the study of chemical processes at solid surfaces; (ii) to discuss how calculational methods are now being used as a tool for the design of new heterogeneous and electrochemical catalysts; (iii) to discuss recent applications and future prospects of using such approaches to understand interfaces of electrochemical and environmental (atmospheric) importance; and (iv) to bring together researchers from the electronic structure, the molecular-dynamics and the statistical physics communities, as well as experimental surface-science and catalysis researchers from academia and industry.