Structure and function at catalyst surfaces

Abstract

New advances in theory and experiment have greatly increased our ability to study structure at surfaces. Not only can complex ordered structures of adsorbates be determined, but we can bring the same high precision techniques to disordered systems, and the methodology is available to find probability distributions of atoms, and hence dynamics of anharmonic vibrations and of diffusion. These advances are reminiscent of the contribution that protein crystallography has made to our understanding of complex biological systems, and of the impact that has had on the design of drugs by computer. Design of heterogeneous catalysts by computer remains a long term goal, but surface studies are on the move in that direction.