Determining the structure of active sites, transition states and intermediates in heterogeneously catalysed reactions

With open-structure (nanoporous) oxidic solids, numerous distinct kinds of single-site catalysts may be precisely designed. Apart from serving as a means of generating a range of powerful new catalysts (especially for selective oxidations), in which well-defined active sites are carefully engineered, the detailed local atomic environment of these sites may be determined by in situ X-ray absorption fine-structure (XAFS) spectroscopy. Moreover, by combining steady-state XAFS studies with density functional (DF) computations the structure of intermediate and transition states along the pathway of heterogeneously catalysed reactions may also be determined.