Applications of molecular modeling in heterogeneous catalysis research

The application of molecular modeling in heterogeneous catalysis research a s a complement to experimental studies has grown rapidly in recent years. T his review summarizes methodologies for probing catalytic phenomena in term s of a hierarchical approach. The elements of the hierarchy are different c omputational methods at different time and length scales that may be linked together to answer questions spanning from the atomic to the macroscopic. At the most detailed level of description, quantum chemical calculations ar e used to predict the energies, electronic structures, and spectroscopic pr operties of small arrangements of atoms and even periodic structures. Atomi stic simulations, using systems of hundreds or thousands of molecules, can be used to predict macroscopic thermodynamic and transport properties, as w ell as preferred molecular geometries. At the Longest time and length scale s, continuum engineering modeling approaches such as microkinetic modeling are used to calculate reaction rates, reactant conversion, and product yiel ds and selectivities, using model parameters predicted by the other levels of the hierarchy. We highlight some interesting recent results for each of these approaches, stress the need for integrating modeling at widely varyin g time and length scales, and discuss current challenges and areas, for fut ure development. (C) 2000 Elsevier Science B.V. All rights reserved.