COMPUTATIONAL ADVANCES IN CATALYST MODELING

Fruitful theoretical approaches to predict catalyst stability, to simulate transition states or assist catalyst characterization become available due to the computational possibilities generated by supercomputers. Advances in theoretical chemistry and catalysis provide the conceptual framework that enables application in catalyst modelling. Especially in zeolite catalysis computational techniques are increasingly applied. Because of their well-defined structures they are very suitable for the application of graphics approaches. Techniques have been developed to determine interaction-potentials on the basis of quantumchemical cluster-calculations and to verify them by comparison with experimental and spectroscopic data. Stimulated by quantum chemical studies in chemisorption as well as organometallic chemistry, computational studies of reaction intermediates in homogeneous as well as heterogeneous catalytic reactions have been undertaken. The development of potential energy surface parametrization schemes is of importance to enable the application of molecular dynamics studies to catalyst stability and reactivity. © 1990.