Report on the Workshop CATALYSIS FROM FIRST PRINCIPLES Wien, May 25-28, 2009 The Working Group ”Catalysis and Surface Science” of the Ψ k -Netwqork orga- nizes a biannual series devoted to the discussion of recent progress and method- ological advances in first-principles methods applied to catalysis, co-organized by J¨ urgen Hafner (Universit¨ at Wien), Jens Norskøv (Technical University of Denmark) and Matthias Scheffler (Fritz-Haber Institute of the Max-Planck Gesellschaft. The sixth workshop in this series was held from May 25 to May 28, 2009 at the Erwin Schrdinger Institute (ESI) for Mathematical Physics in Wien. The workshop was sponsored by the Ψ k -Network, the ESI, the Center for Computational Materials Science and the institutions of the organizers. Topical sessions were devoted to the discussion of (A) Recent progress in density functional theory of solids - and beyond (invited speakers J.P. Perdew, B. Lundqvist. S. Grimme, G. Kresse, M. Fuchs) (B) Ab-initio calculations of free-energy barriers and reaction rates (C. Dellago, M. Parrinello, H. Metiu, T. Bucko, T. Bligaard) (C) Materials design (D. Morgan, F. Studt) (D) Catalysis by metals and metal-support interactions (G. Pacchioni, S. Pic- cinin, R. Grybos, P. Raybaud, A. Michaelides, A. Gross) (E) Electrocatalysis (M. Koper, J. Rossmeisl, S. Sugino ) (F) Acid-based catalysis in zeolites and related materials (J. Sauer, L. Benco, R. Catlow, S. Bordiga) (G) Catalysis by oxides (R. Schl¨ ogl, F. Mittendorfer, C. Noguera, J. van Bokhoven, K. Reuter) Abstracts of all invited presentations and of all contributed poster presenta- tions are appended below. Sessions A and B described recent progress in the methodology. Session A concentrated on the development of improved exchange-correlation functionals and on attempts to push the level of theory beyond density-functional methods, with the aim to achieve an improved description of weak ”non-bonding” in- teractions (van-der-Waals forces, hydrogen bonds) by accounting for dynamical many-electron correlations. The presentations in Session B described current at- tempts to push the theoretical description of chemical reactions beyond the level of harmonic transition-state theory, using concepts such as Monte-Carlo based transition-path sampling and free-energy integrations using molecular dynam- ics simulations based on collective reaction-path variables. The contributions to Sessions C to G described the state of the art in key areas of catalysis research, from catalysis on metals and oxides over electrocatalysis to nanoporous systems (zeolites and metal-organmic frameworks) and included a discussion of multi- scale simulation methods designed to bridge the gaps in the time-, pressure- and temperature-gaps between atomistic simulations and real-world experiments. 1