STRUCTURE AND REACTIVITY OF OXIDE SURFACES
WG3 members: Henrik Grönbeck, Anders Hellman, Magnus Skoglundh
The Competence Centre for Catalysis is an interdisciplinary research center within heterogeneous catalysis at Chalmers. The research is focused on catalysis for emission control with a growing share of energy related catalysis. The activities of the KCK members in the COST action RedOx focus on the atomistic understanding of surface and catalytic processes on different reducible oxides. The computational part of the activity (Grönbeck, Hellman) use density functional theory calculations to evaluate surface structures and reaction paths. Connections to experimental results are done either by calculations of spectroscopic signatures, e.g. core level binding energies or by construction of kinetic mean field or Monte-Carlo models where the catalytic activity is simulated. The experimental part (Skoglundh) synthesizes, characterizes and evaluates model catalysts with methods ranging from activity and selectivity measurements in flow reactors to in situ characterization of the catalytic phase using synchrotron based techniques.