Theoretical Study of Surface Reactions from a Molecular Science Perspective

The desire to understand chemical reactions is probably a sentiment shared by researchers involved in molecular science. In this account, methods for qualitatively discussing chemical reactions using Walsh diagrams, orbital correlation diagrams, and orbital interaction diagrams are described. These methods are suitable for the analysis of reactions of organic molecules and organometallic complexes. These methods have been further applied by the author to the analysis of surface reactions. This account illustrates how the Walsh diagrams, orbital correlation diagrams, and orbital interaction diagrams can be applied to surface reaction analysis, using as examples the C-H bond activation of methane on the surface of IrO2, H-H and C-C bond formation processes on the surface of a typical Pt catalyst. Based on the findings obtained by applying these methods to surface systems, hints for designing new catalysts are also given.